CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177767_p7 (94027)

Formula C₄₀H₅₁N₈O₁₀

MW 803.89

InChIKey FHZPGIUBXYVUOY-BBSGPYBSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.06

logP -0.1272

PSA 297.23

MR 213.315

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.60468

PM7_Total_Energy_ev -10040.85131

PM7_Electronic_Energy_ev -123064.9967

PM7_Dipole_Debye 6.4183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -2.783

PM7_COSMO_Area_square_ang 726.55

PM7_COSMO_Volue_cubic_ang 958.24

PM7_Electron_Affinity_ev 2.783

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -7.0575

PM7_Electronigativity_ev 7.0575

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 5.826214323312668

OPENEYE_Name [(1~{S})-2-[[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CO)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1

InChI 1/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p+1/fC40H51N8O10/h41,43-47H,42H2/q+1

InChI_3D 1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p+1/t23-,29+,30+,31+,32+,33+/m1/s1

AuxInfo 1/1/N:30,1,2,3,26,4,5,27,8,9,6,7,12,13,10,11,28,33,32,31,34,35,39,14,16,15,18,17,40,38,36,37,29,21,22,24,25,23,19,20,43,42,45,48,46,47,44,41,58,57,56,51,52,54,55,53,49,50/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;;s15;s14;s16;s21;;s20s31;s22s35;s23s32;s24s30;s25s33;s20s28s29;s22;s40;s19s37;s23s34;s21s36;s24s38;s25s39;d19;d20;d21;d22;d23;d24;d25;s17;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;s58;s43;/rC:-4.6391,2.0437,0;-3.6391,2.0423,0;-5.143,2.9075,0;-3.1378,2.9136,0;-4.6417,3.7788,0;3.0895,5.7966,0;3.9593,4.2954,0;-4.6018,10.3955,0;-6.1057,11.2607,0;3.9592,6.3005,0;4.829,4.7993,0;-4.1005,11.2668,0;-5.6044,12.132,0;-3.6366,3.7863,0;3.0939,4.7966,0;-5.6018,10.3969,0;4.8334,5.8044,0;-4.5993,12.1395,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;3.8124,.0831,0;-2.1406,6.3866,0;-3.5076,7.0185,0;-6.1064,7.5146,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.873,6.6504,0;2.2286,4.2952,0;-3.1379,4.6531,0;-6.4745,8.88,0;-.6393,5.5229,0;4.1799,1.4487,0;1.3634,3.7939,0;3.3133,.9497,0;-2.6393,5.5199,0;-4.3744,7.5172,0;-6.9732,8.0132,0;.5008,1.5426,0;3.3115,-.7824,0;-7.4719,7.1464,0;2.8142,1.8162,0;-1.1406,6.3882,0;.8621,4.6592,0;-3.506,6.0185,0;-5.2412,8.0159,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;4.8124,.082,0;-2.6419,7.2519,0;-2.6423,7.5199,0;-6.1049,6.5146,0;5.6987,6.3058,0;-4.1006,13.0063,0;5.0464,1.9478,0;-4.8885,1.6103,0;-3.3891,1.6093,0;-5.643,2.906,0;-2.6378,2.9129,0;-4.8937,4.2107,0;2.6557,6.0453,0;3.9593,3.7954,0;-4.3518,9.9625,0;-6.6057,11.2592,0;3.957,6.8005,0;5.2617,4.5487,0;-3.6005,11.2661,0;-5.8564,12.5639,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.4396,6.4011,0;-5.3064,6.8998,0;-5.1224,6.217,0;2.4793,3.8626,0;1.978,4.7279,0;-2.7045,4.4037,0;-3.5713,4.9024,0;-6.9079,9.1294,0;-6.0411,8.6307,0;-1.0719,5.2723,0;-.2066,5.7736,0;3.9303,1.882,0;4.4294,1.0155,0;1.614,3.3613,0;2.88,.7001,0;-2.2059,5.2705,0;-4.125,7.9506,0;-7.4066,8.2626,0;3.561,-1.2157,0;2.8115,-.7818,0;-7.9053,7.3958,0;-7.0385,6.8971,0;3.0647,2.249,0;-.8912,6.8216,0;1.1114,5.0926,0;-3.9387,5.7679,0;-5.2419,8.5159,0;5.6979,6.8058,0;-3.6006,13.007,0;5.0469,2.4478,0;-7.7212,6.7131,0;

Duplicates ChEBI177767_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.sdf

Formula	C₄₀H₅₁N₈O₁₀
MW	803.89
InChIKey	FHZPGIUBXYVUOY-BBSGPYBSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.06
logP	-0.1272
PSA	297.23
MR	213.315
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.60468
PM7_Total_Energy_ev	-10040.85131
PM7_Electronic_Energy_ev	-123064.9967
PM7_Dipole_Debye	6.4183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-2.783
PM7_COSMO_Area_square_ang	726.55
PM7_COSMO_Volue_cubic_ang	958.24
PM7_Electron_Affinity_ev	2.783
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-7.0575
PM7_Electronigativity_ev	7.0575
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	5.826214323312668
OPENEYE_Name	[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CO)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1
InChI	1/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p+1/fC40H51N8O10/h41,43-47H,42H2/q+1
InChI_3D	1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p+1/t23-,29+,30+,31+,32+,33+/m1/s1
AuxInfo	1/1/N:30,1,2,3,26,4,5,27,8,9,6,7,12,13,10,11,28,33,32,31,34,35,39,14,16,15,18,17,40,38,36,37,29,21,22,24,25,23,19,20,43,42,45,48,46,47,44,41,58,57,56,51,52,54,55,53,49,50/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;;s15;s14;s16;s21;;s20s31;s22s35;s23s32;s24s30;s25s33;s20s28s29;s22;s40;s19s37;s23s34;s21s36;s24s38;s25s39;d19;d20;d21;d22;d23;d24;d25;s17;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;s58;s43;/rC:-4.6391,2.0437,0;-3.6391,2.0423,0;-5.143,2.9075,0;-3.1378,2.9136,0;-4.6417,3.7788,0;3.0895,5.7966,0;3.9593,4.2954,0;-4.6018,10.3955,0;-6.1057,11.2607,0;3.9592,6.3005,0;4.829,4.7993,0;-4.1005,11.2668,0;-5.6044,12.132,0;-3.6366,3.7863,0;3.0939,4.7966,0;-5.6018,10.3969,0;4.8334,5.8044,0;-4.5993,12.1395,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;3.8124,.0831,0;-2.1406,6.3866,0;-3.5076,7.0185,0;-6.1064,7.5146,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.873,6.6504,0;2.2286,4.2952,0;-3.1379,4.6531,0;-6.4745,8.88,0;-.6393,5.5229,0;4.1799,1.4487,0;1.3634,3.7939,0;3.3133,.9497,0;-2.6393,5.5199,0;-4.3744,7.5172,0;-6.9732,8.0132,0;.5008,1.5426,0;3.3115,-.7824,0;-7.4719,7.1464,0;2.8142,1.8162,0;-1.1406,6.3882,0;.8621,4.6592,0;-3.506,6.0185,0;-5.2412,8.0159,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;4.8124,.082,0;-2.6419,7.2519,0;-2.6423,7.5199,0;-6.1049,6.5146,0;5.6987,6.3058,0;-4.1006,13.0063,0;5.0464,1.9478,0;-4.8885,1.6103,0;-3.3891,1.6093,0;-5.643,2.906,0;-2.6378,2.9129,0;-4.8937,4.2107,0;2.6557,6.0453,0;3.9593,3.7954,0;-4.3518,9.9625,0;-6.6057,11.2592,0;3.957,6.8005,0;5.2617,4.5487,0;-3.6005,11.2661,0;-5.8564,12.5639,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.4396,6.4011,0;-5.3064,6.8998,0;-5.1224,6.217,0;2.4793,3.8626,0;1.978,4.7279,0;-2.7045,4.4037,0;-3.5713,4.9024,0;-6.9079,9.1294,0;-6.0411,8.6307,0;-1.0719,5.2723,0;-.2066,5.7736,0;3.9303,1.882,0;4.4294,1.0155,0;1.614,3.3613,0;2.88,.7001,0;-2.2059,5.2705,0;-4.125,7.9506,0;-7.4066,8.2626,0;3.561,-1.2157,0;2.8115,-.7818,0;-7.9053,7.3958,0;-7.0385,6.8971,0;3.0647,2.249,0;-.8912,6.8216,0;1.1114,5.0926,0;-3.9387,5.7679,0;-5.2419,8.5159,0;5.6979,6.8058,0;-3.6006,13.007,0;5.0469,2.4478,0;-7.7212,6.7131,0;
Duplicates	ChEBI177767_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p7.sdf