CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103876 (3993)

Formula C₃₁H₅₄N₄O₈

MW 610.79

InChIKey FTHRPNRPONSHBN-RKSSQBLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.55

logP 4.5473

PSA 191

MR 164.307

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.55844

PM7_Total_Energy_ev -7648.57619

PM7_Electronic_Energy_ev -86069.78923

PM7_Dipole_Debye 1.01302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 601.55

PM7_COSMO_Volue_cubic_ang 818.32

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 9.783

PM7_Global_Hardness_ev 4.8915

PM7_Global_Softness_ev 0.2044362669937647

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.222875

PM7_Electrophilicity_ev 2.1955014054993356

OPENEYE_Name (2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-4-cyclopentyl-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(C(CC)CC)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)CCC1CCCC1)C(C)(C)C

Canonical_SMILES CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CCC1CCCC1)CC

InChI 1/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)/f/h32-36,42H

InChI_3D 1S/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)/t21-,22-,23-,25+/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,18,21,22,7,8,9,10,20,23,24,19,30,11,25,26,28,29,5,27,1,2,4,3,6,31,33,34,35,32,40,42,36,37,39,38,41,43/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)(36,37)(42,43)/F:12,13,14,15,16,17,18,21,22,7,8,9,10,20,23,24,19,30,11,25,26,28,29,5,27,1,2,4,3,6,31,33,34,35,32,42,40,36,37,39,38,43,41/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;;;;;;;;s5;s11;s12;s13;s20;;s1s21s22;s2s23;s3;s4s19;s6s24;s14s15s24;s16s17s18s27;s1s27;s3s26;s2s28;s4s29;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s33;s34;s35;s42;s43;/rC:-6.2331,-3.0253,0;-5.6485,-.9774,0;-4.9168,-2.2937,0;-7.3464,.7105,0;-5.2523,1.4947,0;-9.7415,1.8346,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9592,-1.6039,0;-6.3345,-5.2591,0;-7.5423,3.6132,0;-8.4316,4.7128,0;-3.6983,-5.0351,0;-3.1907,-3.7151,0;-5.0183,-4.5274,0;-5.3575,.5002,0;-2.9071,.2411,0;-7.553,-2.5177,0;-6.7407,-4.3453,0;-3.8209,-.165,0;-8.6419,2.7239,0;-7.1469,-3.4315,0;-4.7347,-.5712,0;-4.5106,-3.2075,0;-6.3519,.6054,0;-8.747,1.7295,0;-8.5367,3.7184,0;-4.1045,-4.1213,0;-5.4244,-3.6136,0;-4.3285,-1.485,0;-6.4571,-.3891,0;-7.7526,1.6243,0;-6.1279,-2.0309,0;-5.7536,-1.9718,0;-5.9112,-2.1885,0;-7.9347,-.0981,0;-6.061,2.083,0;-10.3298,1.026,0;-4.3385,1.9008,0;-10.1476,2.7484,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.5023,-1.4008,0;-8.4161,-1.807,0;-8.1623,-1.147,0;-5.8776,-5.056,0;-6.7914,-5.4622,0;-6.1315,-5.716,0;-7.5948,3.116,0;-7.4897,4.1105,0;-7.045,3.5607,0;-7.9343,4.6603,0;-8.9288,4.7654,0;-8.379,5.2101,0;-4.1552,-5.2381,0;-3.2414,-4.832,0;-3.4952,-5.492,0;-2.9876,-4.172,0;-3.3937,-3.2582,0;-2.7338,-3.512,0;-4.8152,-4.9843,0;-5.2213,-4.0705,0;-5.4752,-4.7305,0;-5.4101,.003,0;-4.8603,.4476,0;-3.1101,.698,0;-2.704,-.2158,0;-8.0099,-2.7208,0;-7.0961,-2.3146,0;-6.2838,-4.1422,0;-7.1976,-4.5484,0;-4.0239,.2919,0;-3.6178,-.6219,0;-8.1446,2.6714,0;-9.1391,2.7765,0;-7.6038,-3.6346,0;-4.9377,-.1143,0;-4.0537,-3.0044,0;-6.2994,1.1026,0;-8.7996,1.2323,0;-9.0339,3.771,0;-5.477,-4.1109,0;-3.8313,-1.5376,0;-6.914,-.5922,0;-7.4584,2.0287,0;-3.9342,1.6067,0;-10.6449,2.801,0;

Duplicates CHEMBL103876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.sdf

Formula	C₃₁H₅₄N₄O₈
MW	610.79
InChIKey	FTHRPNRPONSHBN-RKSSQBLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.55
logP	4.5473
PSA	191
MR	164.307
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.55844
PM7_Total_Energy_ev	-7648.57619
PM7_Electronic_Energy_ev	-86069.78923
PM7_Dipole_Debye	1.01302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	601.55
PM7_COSMO_Volue_cubic_ang	818.32
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	9.783
PM7_Global_Hardness_ev	4.8915
PM7_Global_Softness_ev	0.2044362669937647
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.222875
PM7_Electrophilicity_ev	2.1955014054993356
OPENEYE_Name	(2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-4-cyclopentyl-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC)CC)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)CCC1CCCC1)C(C)(C)C
Canonical_SMILES	CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CCC1CCCC1)CC
InChI	1/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)/f/h32-36,42H
InChI_3D	1S/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)/t21-,22-,23-,25+/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,18,21,22,7,8,9,10,20,23,24,19,30,11,25,26,28,29,5,27,1,2,4,3,6,31,33,34,35,32,40,42,36,37,39,38,41,43/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)(36,37)(42,43)/F:12,13,14,15,16,17,18,21,22,7,8,9,10,20,23,24,19,30,11,25,26,28,29,5,27,1,2,4,3,6,31,33,34,35,32,42,40,36,37,39,38,43,41/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;;;;;;;;s5;s11;s12;s13;s20;;s1s21s22;s2s23;s3;s4s19;s6s24;s14s15s24;s16s17s18s27;s1s27;s3s26;s2s28;s4s29;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s33;s34;s35;s42;s43;/rC:-6.2331,-3.0253,0;-5.6485,-.9774,0;-4.9168,-2.2937,0;-7.3464,.7105,0;-5.2523,1.4947,0;-9.7415,1.8346,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9592,-1.6039,0;-6.3345,-5.2591,0;-7.5423,3.6132,0;-8.4316,4.7128,0;-3.6983,-5.0351,0;-3.1907,-3.7151,0;-5.0183,-4.5274,0;-5.3575,.5002,0;-2.9071,.2411,0;-7.553,-2.5177,0;-6.7407,-4.3453,0;-3.8209,-.165,0;-8.6419,2.7239,0;-7.1469,-3.4315,0;-4.7347,-.5712,0;-4.5106,-3.2075,0;-6.3519,.6054,0;-8.747,1.7295,0;-8.5367,3.7184,0;-4.1045,-4.1213,0;-5.4244,-3.6136,0;-4.3285,-1.485,0;-6.4571,-.3891,0;-7.7526,1.6243,0;-6.1279,-2.0309,0;-5.7536,-1.9718,0;-5.9112,-2.1885,0;-7.9347,-.0981,0;-6.061,2.083,0;-10.3298,1.026,0;-4.3385,1.9008,0;-10.1476,2.7484,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.5023,-1.4008,0;-8.4161,-1.807,0;-8.1623,-1.147,0;-5.8776,-5.056,0;-6.7914,-5.4622,0;-6.1315,-5.716,0;-7.5948,3.116,0;-7.4897,4.1105,0;-7.045,3.5607,0;-7.9343,4.6603,0;-8.9288,4.7654,0;-8.379,5.2101,0;-4.1552,-5.2381,0;-3.2414,-4.832,0;-3.4952,-5.492,0;-2.9876,-4.172,0;-3.3937,-3.2582,0;-2.7338,-3.512,0;-4.8152,-4.9843,0;-5.2213,-4.0705,0;-5.4752,-4.7305,0;-5.4101,.003,0;-4.8603,.4476,0;-3.1101,.698,0;-2.704,-.2158,0;-8.0099,-2.7208,0;-7.0961,-2.3146,0;-6.2838,-4.1422,0;-7.1976,-4.5484,0;-4.0239,.2919,0;-3.6178,-.6219,0;-8.1446,2.6714,0;-9.1391,2.7765,0;-7.6038,-3.6346,0;-4.9377,-.1143,0;-4.0537,-3.0044,0;-6.2994,1.1026,0;-8.7996,1.2323,0;-9.0339,3.771,0;-5.477,-4.1109,0;-3.8313,-1.5376,0;-6.914,-.5922,0;-7.4584,2.0287,0;-3.9342,1.6067,0;-10.6449,2.801,0;
Duplicates	CHEMBL103876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103876.sdf