CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190281_p0 (104378)

Formula C₄₀H₆₂N₁₂O₉

MW 855.01

InChIKey QVMYBFKDLPBYSO-ICKLUTSVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 31

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 21

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -3.34

logP 2.4963

PSA 342.44

MR 227.758

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.88756

PM7_Total_Energy_ev -10645.31233

PM7_Electronic_Energy_ev -135909.95014

PM7_Dipole_Debye 8.32601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 803.39

PM7_COSMO_Volue_cubic_ang 1089.09

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.103192339194059

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)Cc3cnc[nH]3)C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)Cc1ccc(cc1)O)C

InChI 1/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/f/h46-51,60H,42-43H2

InChI_3D 1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:22,24,25,26,23,29,30,18,31,19,1,2,3,4,32,20,27,28,5,6,39,40,35,7,9,8,37,36,33,21,38,34,13,15,14,16,12,11,10,17,47,45,46,41,42,43,51,50,48,52,49,44,60,56,58,57,59,55,54,53,61/E:(2,3)(11,12)(13,14)(42,43)(60,61)/F:22,24,25,26,23,29,30,18,31,19,1,2,3,4,32,20,27,28,5,6,39,40,35,7,9,8,37,36,33,21,38,34,13,15,14,16,12,11,10,17,47,45,46,41,42,43,51,50,48,52,49,44,60,56,58,57,59,55,54,61,53/E:(2,3)(11,12)(13,14)(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;s18;s18;s10s19;;;;;;s7;s9;s22;;s30;s30;s11s28;s12;s13s23;s14s27;s15s31;s16;s24s25s38;s26s29s34;s5d6;d17s32;s6s9;s11s20s21;s17;s17;s35;s12s33;s14s34;s16s36;s13s37;s15s38;d10;d11;d12;d13;d14;d15;d16;s8;s10;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s43;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s60;s61;/rC:3.3097,-2.8514,0;3.8452,-1.2011,0;4.2658,-3.1617,0;4.8013,-1.5114,0;;1.3131,.9519,0;3.1042,-1.8727,0;5.0165,-2.4932,0;-.3065,.9519,0;-5.9961,3.6347,0;-3.16,1.8779,0;-1.8481,-.1249,0;3.012,-6.9586,0;-.4627,-.7153,0;1.7001,-4.9559,0;.8493,-2.718,0;6.6643,-7.4772,0;-3.1973,4.4687,0;-4.1772,4.2616,0;-2.7006,3.6009,0;-4.2854,3.2659,0;-3.0827,-3.9296,0;2.3947,-8.8609,0;-.7192,-4.3117,0;-.0767,-5.5715,0;-3.4166,-1.7186,0;1.4397,-1.3326,0;-1.2577,1.2606,0;-2.774,-2.9784,0;4.5536,-5.8818,0;3.6024,-5.5732,0;5.5048,-6.1905,0;-2.2089,1.5692,0;-2.1567,-1.076,0;2.7034,-7.9098,0;.4885,-1.0239,0;2.6513,-5.2645,0;.5406,-3.6692,0;.232,-4.6203,0;-2.4654,-2.0272,0;1.0014,0,0;6.456,-6.4991,0;.5007,1.5426,0;-3.3683,2.8559,0;7.6154,-7.7858,0;5.9214,-8.1466,0;3.6546,-8.2184,0;-2.5175,.618,0;-1.2056,-1.3847,0;.1799,-1.9751,0;2.3426,-6.2157,0;1.4918,-3.9778,0;-6.6674,2.8935,0;-3.9029,1.2084,0;-.87,.0834,0;3.9901,-6.7503,0;-.671,.2628,0;.9572,-5.6253,0;1.8273,-2.5097,0;5.9677,-2.8019,0;-6.3024,4.5866,0;2.9378,-3.1856,0;3.7403,-.7122,0;4.3685,-3.651,0;5.1718,-1.1756,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3509,4.9446,0;-2.74,4.6708,0;-4.6772,4.263,0;-4.2285,4.759,0;-2.2956,3.8941,0;-2.366,3.2294,0;-4.441,2.7907,0;-3.5583,-3.7752,0;-2.6071,-4.0839,0;-3.237,-4.4052,0;2.8703,-9.0153,0;1.9191,-8.7066,0;2.2404,-9.3365,0;-.5649,-3.8361,0;-.8735,-4.7873,0;-1.1948,-4.1574,0;-.5523,-5.4172,0;.3989,-5.7258,0;-.231,-6.0471,0;-3.2622,-1.243,0;-3.5709,-2.1942,0;-3.8921,-1.5642,0;1.594,-.857,0;1.2854,-1.8082,0;-1.412,.785,0;-1.1034,1.7361,0;-2.2984,-3.1327,0;-3.2496,-2.8241,0;4.7079,-5.4062,0;4.3993,-6.3574,0;3.7568,-5.0976,0;3.4481,-6.0488,0;5.6591,-5.7149,0;5.3505,-6.6661,0;-2.0545,2.0448,0;-2.6323,-.9217,0;2.2278,-7.7554,0;.6428,-.5483,0;2.8056,-4.7889,0;.065,-3.5148,0;.7076,-4.7747,0;-1.9898,-2.1815,0;.4999,2.0426,0;7.9869,-7.4511,0;7.7196,-8.2749,0;6.0255,-8.6356,0;5.4458,-7.9923,0;4.026,-7.8837,0;3.7587,-8.7074,0;-3.0065,.5139,0;-1.1014,-1.8737,0;-.3092,-2.0792,0;1.8536,-6.3198,0;1.8632,-3.6431,0;6.0718,-3.2909,0;-6.7912,4.692,0;

Duplicates ChEBI190281_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.sdf

Formula	C₄₀H₆₂N₁₂O₉
MW	855.01
InChIKey	QVMYBFKDLPBYSO-ICKLUTSVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	31
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	21
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-3.34
logP	2.4963
PSA	342.44
MR	227.758
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.88756
PM7_Total_Energy_ev	-10645.31233
PM7_Electronic_Energy_ev	-135909.95014
PM7_Dipole_Debye	8.32601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	803.39
PM7_COSMO_Volue_cubic_ang	1089.09
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.103192339194059
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)Cc3cnc[nH]3)C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)Cc1ccc(cc1)O)C
InChI	1/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/f/h46-51,60H,42-43H2
InChI_3D	1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:22,24,25,26,23,29,30,18,31,19,1,2,3,4,32,20,27,28,5,6,39,40,35,7,9,8,37,36,33,21,38,34,13,15,14,16,12,11,10,17,47,45,46,41,42,43,51,50,48,52,49,44,60,56,58,57,59,55,54,53,61/E:(2,3)(11,12)(13,14)(42,43)(60,61)/F:22,24,25,26,23,29,30,18,31,19,1,2,3,4,32,20,27,28,5,6,39,40,35,7,9,8,37,36,33,21,38,34,13,15,14,16,12,11,10,17,47,45,46,41,42,43,51,50,48,52,49,44,60,56,58,57,59,55,54,61,53/E:(2,3)(11,12)(13,14)(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;s18;s18;s10s19;;;;;;s7;s9;s22;;s30;s30;s11s28;s12;s13s23;s14s27;s15s31;s16;s24s25s38;s26s29s34;s5d6;d17s32;s6s9;s11s20s21;s17;s17;s35;s12s33;s14s34;s16s36;s13s37;s15s38;d10;d11;d12;d13;d14;d15;d16;s8;s10;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s43;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s60;s61;/rC:3.3097,-2.8514,0;3.8452,-1.2011,0;4.2658,-3.1617,0;4.8013,-1.5114,0;;1.3131,.9519,0;3.1042,-1.8727,0;5.0165,-2.4932,0;-.3065,.9519,0;-5.9961,3.6347,0;-3.16,1.8779,0;-1.8481,-.1249,0;3.012,-6.9586,0;-.4627,-.7153,0;1.7001,-4.9559,0;.8493,-2.718,0;6.6643,-7.4772,0;-3.1973,4.4687,0;-4.1772,4.2616,0;-2.7006,3.6009,0;-4.2854,3.2659,0;-3.0827,-3.9296,0;2.3947,-8.8609,0;-.7192,-4.3117,0;-.0767,-5.5715,0;-3.4166,-1.7186,0;1.4397,-1.3326,0;-1.2577,1.2606,0;-2.774,-2.9784,0;4.5536,-5.8818,0;3.6024,-5.5732,0;5.5048,-6.1905,0;-2.2089,1.5692,0;-2.1567,-1.076,0;2.7034,-7.9098,0;.4885,-1.0239,0;2.6513,-5.2645,0;.5406,-3.6692,0;.232,-4.6203,0;-2.4654,-2.0272,0;1.0014,0,0;6.456,-6.4991,0;.5007,1.5426,0;-3.3683,2.8559,0;7.6154,-7.7858,0;5.9214,-8.1466,0;3.6546,-8.2184,0;-2.5175,.618,0;-1.2056,-1.3847,0;.1799,-1.9751,0;2.3426,-6.2157,0;1.4918,-3.9778,0;-6.6674,2.8935,0;-3.9029,1.2084,0;-.87,.0834,0;3.9901,-6.7503,0;-.671,.2628,0;.9572,-5.6253,0;1.8273,-2.5097,0;5.9677,-2.8019,0;-6.3024,4.5866,0;2.9378,-3.1856,0;3.7403,-.7122,0;4.3685,-3.651,0;5.1718,-1.1756,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3509,4.9446,0;-2.74,4.6708,0;-4.6772,4.263,0;-4.2285,4.759,0;-2.2956,3.8941,0;-2.366,3.2294,0;-4.441,2.7907,0;-3.5583,-3.7752,0;-2.6071,-4.0839,0;-3.237,-4.4052,0;2.8703,-9.0153,0;1.9191,-8.7066,0;2.2404,-9.3365,0;-.5649,-3.8361,0;-.8735,-4.7873,0;-1.1948,-4.1574,0;-.5523,-5.4172,0;.3989,-5.7258,0;-.231,-6.0471,0;-3.2622,-1.243,0;-3.5709,-2.1942,0;-3.8921,-1.5642,0;1.594,-.857,0;1.2854,-1.8082,0;-1.412,.785,0;-1.1034,1.7361,0;-2.2984,-3.1327,0;-3.2496,-2.8241,0;4.7079,-5.4062,0;4.3993,-6.3574,0;3.7568,-5.0976,0;3.4481,-6.0488,0;5.6591,-5.7149,0;5.3505,-6.6661,0;-2.0545,2.0448,0;-2.6323,-.9217,0;2.2278,-7.7554,0;.6428,-.5483,0;2.8056,-4.7889,0;.065,-3.5148,0;.7076,-4.7747,0;-1.9898,-2.1815,0;.4999,2.0426,0;7.9869,-7.4511,0;7.7196,-8.2749,0;6.0255,-8.6356,0;5.4458,-7.9923,0;4.026,-7.8837,0;3.7587,-8.7074,0;-3.0065,.5139,0;-1.1014,-1.8737,0;-.3092,-2.0792,0;1.8536,-6.3198,0;1.8632,-3.6431,0;6.0718,-3.2909,0;-6.7912,4.692,0;
Duplicates	ChEBI190281_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p0.sdf