CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190281_p7 (104379)

Formula C₄₀H₆₃N₁₂O₉

MW 856.01

InChIKey QVMYBFKDLPBYSO-JTFRUWEENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 125

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 127

Rotat_Bonds 31

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 21

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.63

logP 1.2934

PSA 355.55

MR 229.979

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.32085

PM7_Total_Energy_ev -10651.93243

PM7_Electronic_Energy_ev -149342.8409

PM7_Dipole_Debye 50.98662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.235

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 717.83

PM7_COSMO_Volue_cubic_ang 1068.12

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 10.235

PM7_Energy_Gap_ev 6.218

PM7_Global_Hardness_ev 3.109

PM7_Global_Softness_ev 0.32164683177870695

PM7_Chemical_Potential_ev -7.126

PM7_Electronigativity_ev 7.126

PM7_Back_Donation_Energy_ev -0.77725

PM7_Electrophilicity_ev 8.1665931167578

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-azaniumylpropanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate

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(CCC[NH+]=C(N)N)NC(=O)C(C)[NH3+])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]([NH3+])C)CCC[NH]=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)/p+1/fC40H63N12O9/h41,45-51H,42-43H2/q+1

InChI_3D 1S/C40H63N12O9/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/h11-14,19-23,27-32,45,53H,6-10,15-18,41-43H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)/p+1/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:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNNNOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s47;/rC:-6.3752,2.1153,0;-6.9107,.465,0;-7.3313,2.4256,0;-7.8668,.7753,0;;1.3131,.9519,0;-6.1697,1.1366,0;-8.082,1.7571,0;-.3065,.9519,0;-1.2858,4.6378,0;-3.16,1.8779,0;-1.8481,-.1249,0;-8.1472,-3.3375,0;-3.3162,.2107,0;-5.9093,-2.4867,0;-3.9066,-1.1747,0;-10.8735,.0346,0;-4.1816,4.2591,0;-3.2024,4.4692,0;-4.2816,3.2642,0;-2.6978,3.604,0;-3.0827,-3.9296,0;-9.407,-3.98,0;-5.4751,-2.7684,0;-4.8326,-4.0283,0;-1.5142,-2.3359,0;-5.2186,.828,0;-1.2577,1.2606,0;-2.774,-2.9784,0;-8.7628,-1.5607,0;-7.8117,-1.8694,0;-9.714,-1.2521,0;-2.2089,1.5692,0;-2.1567,-1.076,0;-8.4559,-4.2887,0;-4.2674,.5193,0;-6.8605,-2.178,0;-4.2153,-2.1259,0;-4.5239,-3.0771,0;-2.4654,-2.0272,0;1.0014,0,0;-10.6652,-.9434,0;.5007,1.5426,0;-3.3683,2.8559,0;-11.8247,.3433,0;-10.1306,.7041,0;-7.5047,-4.5973,0;-2.5175,.618,0;-3.1079,-.7674,0;-4.576,-.4318,0;-7.1691,-3.1292,0;-5.1664,-1.8173,0;-1.394,5.6319,0;-3.9029,1.2084,0;-.87,.0834,0;-8.8166,-2.5946,0;-2.5733,.8801,0;-5.701,-3.4647,0;-2.9285,-.9664,0;-9.0331,2.0658,0;-.3708,4.2344,0;-6.0033,2.4495,0;-6.8058,-.0238,0;-7.434,2.9149,0;-8.2373,.4395,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2352,4.7562,0;-4.6816,4.2573,0;-2.7463,4.6742,0;-3.3582,4.9443,0;-4.7709,3.3669,0;-4.4359,2.7886,0;-2.3622,3.2334,0;-3.5583,-3.7752,0;-2.6071,-4.0839,0;-3.237,-4.4052,0;-9.2527,-3.5044,0;-9.5614,-4.4556,0;-9.8826,-3.8257,0;-5.3208,-2.2928,0;-5.6294,-3.244,0;-5.9507,-2.6141,0;-5.3081,-3.8739,0;-4.357,-4.1826,0;-4.9869,-4.5038,0;-1.3599,-1.8603,0;-1.6685,-2.8115,0;-1.0386,-2.4902,0;-5.3729,.3524,0;-5.0642,1.3036,0;-1.412,.785,0;-1.1034,1.7361,0;-3.2496,-2.8241,0;-2.2984,-3.1327,0;-8.9172,-2.0363,0;-8.6085,-1.0851,0;-7.6573,-1.3938,0;-7.966,-2.345,0;-9.8684,-1.7277,0;-9.5597,-.7765,0;-2.0545,2.0448,0;-1.6811,-1.2304,0;-8.6102,-4.7643,0;-4.113,.9949,0;-6.7062,-1.7024,0;-3.7397,-2.2802,0;-4.0483,-3.2314,0;-2.941,-1.8729,0;.4999,2.0426,0;-12.1961,.0086,0;-11.9288,.8323,0;-10.2347,1.1931,0;-9.655,.5497,0;-7.659,-5.0729,0;-7.3504,-4.1217,0;-3.0065,.5139,0;-3.4794,-1.1021,0;-5.0651,-.536,0;-6.8344,-3.5006,0;-5.2706,-1.3282,0;-9.1373,2.5548,0;-11.0366,-1.2781,0;-7.0291,-4.7516,0;

Duplicates ChEBI190281_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.sdf

Formula	C₄₀H₆₃N₁₂O₉
MW	856.01
InChIKey	QVMYBFKDLPBYSO-JTFRUWEENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	125
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	127
Rotat_Bonds	31
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	21
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.63
logP	1.2934
PSA	355.55
MR	229.979
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.32085
PM7_Total_Energy_ev	-10651.93243
PM7_Electronic_Energy_ev	-149342.8409
PM7_Dipole_Debye	50.98662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.235
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	717.83
PM7_COSMO_Volue_cubic_ang	1068.12
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	10.235
PM7_Energy_Gap_ev	6.218
PM7_Global_Hardness_ev	3.109
PM7_Global_Softness_ev	0.32164683177870695
PM7_Chemical_Potential_ev	-7.126
PM7_Electronigativity_ev	7.126
PM7_Back_Donation_Energy_ev	-0.77725
PM7_Electrophilicity_ev	8.1665931167578
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-azaniumylpropanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
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(CCC[NH+]=C(N)N)NC(=O)C(C)[NH3+])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]([NH3+])C)CCC[NH]=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)/p+1/fC40H63N12O9/h41,45-51H,42-43H2/q+1
InChI_3D	1S/C40H63N12O9/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/h11-14,19-23,27-32,45,53H,6-10,15-18,41-43H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)/p+1/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:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNNNOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s47;/rC:-6.3752,2.1153,0;-6.9107,.465,0;-7.3313,2.4256,0;-7.8668,.7753,0;;1.3131,.9519,0;-6.1697,1.1366,0;-8.082,1.7571,0;-.3065,.9519,0;-1.2858,4.6378,0;-3.16,1.8779,0;-1.8481,-.1249,0;-8.1472,-3.3375,0;-3.3162,.2107,0;-5.9093,-2.4867,0;-3.9066,-1.1747,0;-10.8735,.0346,0;-4.1816,4.2591,0;-3.2024,4.4692,0;-4.2816,3.2642,0;-2.6978,3.604,0;-3.0827,-3.9296,0;-9.407,-3.98,0;-5.4751,-2.7684,0;-4.8326,-4.0283,0;-1.5142,-2.3359,0;-5.2186,.828,0;-1.2577,1.2606,0;-2.774,-2.9784,0;-8.7628,-1.5607,0;-7.8117,-1.8694,0;-9.714,-1.2521,0;-2.2089,1.5692,0;-2.1567,-1.076,0;-8.4559,-4.2887,0;-4.2674,.5193,0;-6.8605,-2.178,0;-4.2153,-2.1259,0;-4.5239,-3.0771,0;-2.4654,-2.0272,0;1.0014,0,0;-10.6652,-.9434,0;.5007,1.5426,0;-3.3683,2.8559,0;-11.8247,.3433,0;-10.1306,.7041,0;-7.5047,-4.5973,0;-2.5175,.618,0;-3.1079,-.7674,0;-4.576,-.4318,0;-7.1691,-3.1292,0;-5.1664,-1.8173,0;-1.394,5.6319,0;-3.9029,1.2084,0;-.87,.0834,0;-8.8166,-2.5946,0;-2.5733,.8801,0;-5.701,-3.4647,0;-2.9285,-.9664,0;-9.0331,2.0658,0;-.3708,4.2344,0;-6.0033,2.4495,0;-6.8058,-.0238,0;-7.434,2.9149,0;-8.2373,.4395,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2352,4.7562,0;-4.6816,4.2573,0;-2.7463,4.6742,0;-3.3582,4.9443,0;-4.7709,3.3669,0;-4.4359,2.7886,0;-2.3622,3.2334,0;-3.5583,-3.7752,0;-2.6071,-4.0839,0;-3.237,-4.4052,0;-9.2527,-3.5044,0;-9.5614,-4.4556,0;-9.8826,-3.8257,0;-5.3208,-2.2928,0;-5.6294,-3.244,0;-5.9507,-2.6141,0;-5.3081,-3.8739,0;-4.357,-4.1826,0;-4.9869,-4.5038,0;-1.3599,-1.8603,0;-1.6685,-2.8115,0;-1.0386,-2.4902,0;-5.3729,.3524,0;-5.0642,1.3036,0;-1.412,.785,0;-1.1034,1.7361,0;-3.2496,-2.8241,0;-2.2984,-3.1327,0;-8.9172,-2.0363,0;-8.6085,-1.0851,0;-7.6573,-1.3938,0;-7.966,-2.345,0;-9.8684,-1.7277,0;-9.5597,-.7765,0;-2.0545,2.0448,0;-1.6811,-1.2304,0;-8.6102,-4.7643,0;-4.113,.9949,0;-6.7062,-1.7024,0;-3.7397,-2.2802,0;-4.0483,-3.2314,0;-2.941,-1.8729,0;.4999,2.0426,0;-12.1961,.0086,0;-11.9288,.8323,0;-10.2347,1.1931,0;-9.655,.5497,0;-7.659,-5.0729,0;-7.3504,-4.1217,0;-3.0065,.5139,0;-3.4794,-1.1021,0;-5.0651,-.536,0;-6.8344,-3.5006,0;-5.2706,-1.3282,0;-9.1373,2.5548,0;-11.0366,-1.2781,0;-7.0291,-4.7516,0;
Duplicates	ChEBI190281_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190281_p7.sdf