CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100673_p0 (715)

Formula C₃₀H₃₈N₆O₇S

MW 626.73

InChIKey UDSIEBLNMJYRDX-OXVGNNLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.28

logP 2.5926

PSA 230.04

MR 165.619

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.32012

PM7_Total_Energy_ev -7560.06766

PM7_Electronic_Energy_ev -82645.86826

PM7_Dipole_Debye 5.59068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 550.73

PM7_COSMO_Volue_cubic_ang 778.09

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.456091740074816

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)OC)N

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)OC)N

InChI 1/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/f/h33-36,41H

InChI_3D 1S/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/t22-,24-,25+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,41,42,43,44/E:(7,8)(9,10)(41,42)/F:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,42,41,43,44/E:(7,8)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s16s29;s18s30;d15;d16;d17;d18;d19;s19;s14s20;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s42;/rC:;0,1.0058,0;.868,-.4978,0;5.5114,3.9604,0;6.6724,5.2497,0;.868,1.5138,0;4.7645,4.633,0;5.9255,5.9223,0;3.2858,.5023,0;1.736,-.0012,0;6.4616,4.2721,0;2.6938,-.3125,0;1.736,1.0058,0;4.9677,5.6174,0;6.5809,.6685,0;4.4708,-.9275,0;8.691,2.2646,0;3.6207,-3.1657,0;2.3094,-5.1689,0;3.2735,5.9776,0;5.1385,-7.4041,0;7.2048,3.603,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;7.9479,2.9338,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;8.617,3.6769,0;6.3729,-.3096,0;8.483,1.2865,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.8378,1.3377,0;3.7277,-.2584,0;9.642,2.5736,0;4.5988,-3.3737,0;1.5663,-4.4997,0;2.1015,-6.147,0;4.2246,6.2866,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4082,3.4712,0;7.1482,5.4035,0;.868,2.0138,0;4.2894,4.4771,0;6.0309,6.4111,0;3.7858,.5023,0;3.428,5.5021,0;3.119,6.4531,0;2.798,5.8231,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;6.8702,3.2314,0;7.5393,3.9745,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3775,1.453,0;7.6864,.502,0;5.2674,-.143,0;5.5763,-1.0941,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;7.6133,2.5622,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;9.1061,3.5729,0;8.4625,4.1524,0;6.7445,-.6442,0;8.8546,.9519,0;4.6344,-2.2403,0;2.4625,-3.8048,0;1.6259,-6.3015,0;

Duplicates CHEMBL100673_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.sdf

Formula	C₃₀H₃₈N₆O₇S
MW	626.73
InChIKey	UDSIEBLNMJYRDX-OXVGNNLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.28
logP	2.5926
PSA	230.04
MR	165.619
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.32012
PM7_Total_Energy_ev	-7560.06766
PM7_Electronic_Energy_ev	-82645.86826
PM7_Dipole_Debye	5.59068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	550.73
PM7_COSMO_Volue_cubic_ang	778.09
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.456091740074816
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)OC)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)OC)N
InChI	1/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/f/h33-36,41H
InChI_3D	1S/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/t22-,24-,25+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,41,42,43,44/E:(7,8)(9,10)(41,42)/F:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,42,41,43,44/E:(7,8)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s16s29;s18s30;d15;d16;d17;d18;d19;s19;s14s20;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s42;/rC:;0,1.0058,0;.868,-.4978,0;5.5114,3.9604,0;6.6724,5.2497,0;.868,1.5138,0;4.7645,4.633,0;5.9255,5.9223,0;3.2858,.5023,0;1.736,-.0012,0;6.4616,4.2721,0;2.6938,-.3125,0;1.736,1.0058,0;4.9677,5.6174,0;6.5809,.6685,0;4.4708,-.9275,0;8.691,2.2646,0;3.6207,-3.1657,0;2.3094,-5.1689,0;3.2735,5.9776,0;5.1385,-7.4041,0;7.2048,3.603,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;7.9479,2.9338,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;8.617,3.6769,0;6.3729,-.3096,0;8.483,1.2865,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.8378,1.3377,0;3.7277,-.2584,0;9.642,2.5736,0;4.5988,-3.3737,0;1.5663,-4.4997,0;2.1015,-6.147,0;4.2246,6.2866,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4082,3.4712,0;7.1482,5.4035,0;.868,2.0138,0;4.2894,4.4771,0;6.0309,6.4111,0;3.7858,.5023,0;3.428,5.5021,0;3.119,6.4531,0;2.798,5.8231,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;6.8702,3.2314,0;7.5393,3.9745,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3775,1.453,0;7.6864,.502,0;5.2674,-.143,0;5.5763,-1.0941,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;7.6133,2.5622,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;9.1061,3.5729,0;8.4625,4.1524,0;6.7445,-.6442,0;8.8546,.9519,0;4.6344,-2.2403,0;2.4625,-3.8048,0;1.6259,-6.3015,0;
Duplicates	CHEMBL100673_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p0.sdf