CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100856 (897)

Formula C₃₁H₅₃N₅O₉

MW 639.79

InChIKey YCSTUNHXWNVBDI-VVLXEIEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.14

logP 2.9174

PSA 211.31

MR 171.318

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.03114

PM7_Total_Energy_ev -8116.77701

PM7_Electronic_Energy_ev -94400.84941

PM7_Dipole_Debye 6.58879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.68

PM7_COSMO_Area_square_ang 607.09

PM7_COSMO_Volue_cubic_ang 825.41

PM7_Electron_Affinity_ev -0.68

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 10.321

PM7_Global_Hardness_ev 5.1605

PM7_Global_Softness_ev 0.19377967251235345

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.290125

PM7_Electrophilicity_ev 1.945051860284856

OPENEYE_Name (2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1

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)CCC(=O)O)CC(=O)N1CCCC1)CC

InChI 1/C31H53N5O9/c1-8-19(9-2)26(40)35-25(31(5,6)7)29(43)33-21(17-23(37)36-14-10-11-15-36)28(42)32-20(12-13-24(38)39)27(41)34-22(30(44)45)16-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)(H,38,39)(H,44,45)/f/h32-35,38,44H

InChI_3D 1S/C31H53N5O9/c1-8-19(9-2)26(40)35-25(31(5,6)7)29(43)33-21(17-23(37)36-14-10-11-15-36)28(42)32-20(12-13-24(38)39)27(41)34-22(30(44)45)16-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)(H,38,39)(H,44,45)/t20-,21-,22-,25+/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,18,21,22,8,9,23,20,10,11,24,19,30,25,28,26,29,1,6,27,2,5,3,4,7,31,35,34,36,33,32,37,42,44,38,41,39,40,43,45/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(14,15)(38,39)(44,45)/F:12,13,14,15,16,17,18,21,22,8,9,23,20,10,11,24,19,30,25,28,26,29,1,6,27,2,5,3,4,7,31,35,34,36,33,32,37,44,42,38,41,39,40,45,43/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(14,15)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;;;s1;s6;s12;s13;s20;;s2s21s22;s3s19;s4;s5s23;s7s24;s14s15s24;s16s17s18s27;s1s10s11;s2s27;s4s26;s3s28;s5s29;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s34;s35;s36;s44;s45;/rC:.4993,2.5426,0;-4.9637,1.8022,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.7413,8.1357,0;1.6294,5.0443,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.8331,4.0345,0;-6.8278,.5673,0;.8932,7.7753,0;2.2587,8.1434,0;-4.229,.0713,0;-2.8635,.4394,0;-4.5971,1.4367,0;-.3675,3.0413,0;-2.24,7.2705,0;-5.3318,3.1677,0;-6.3292,1.4341,0;-1.7387,6.4052,0;1.2613,6.4098,0;-5.8305,2.3009,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;1.76,7.2766,0;-3.7303,.9381,0;.5008,1.5426,0;-4.0984,2.3035,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-4.9622,.8022,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-2.2427,9.0025,0;2.4947,5.5457,0;-3.7413,8.1342,0;1.631,4.0443,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.3997,3.7851,0;-5.2665,4.2838,0;-4.5838,4.4678,0;-7.2612,.8166,0;-6.3945,.318,0;-7.0772,.1339,0;1.1425,8.2087,0;.6439,7.3419,0;.4598,8.0246,0;1.8253,8.3927,0;2.6921,7.894,0;2.508,8.5768,0;-4.6624,.3206,0;-3.7956,-.1781,0;-4.4783,-.3621,0;-2.6142,.8728,0;-2.4301,.19,0;-3.1129,.006,0;-4.3478,1.8701,0;-4.8465,1.0033,0;-5.0305,1.6861,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.8074,7.5211,0;-2.6726,7.0198,0;-4.8984,2.9183,0;-5.7652,3.417,0;-5.8958,1.1847,0;-6.7626,1.6834,0;-1.3061,6.6559,0;-2.1713,6.1545,0;.8279,6.6591,0;1.6947,6.1605,0;-6.2639,2.5502,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.1934,7.0272,0;-4.0992,2.8035,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.992,8.5668,0;2.0643,3.795,0;

Duplicates CHEMBL100856

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.sdf

Formula	C₃₁H₅₃N₅O₉
MW	639.79
InChIKey	YCSTUNHXWNVBDI-VVLXEIEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.14
logP	2.9174
PSA	211.31
MR	171.318
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.03114
PM7_Total_Energy_ev	-8116.77701
PM7_Electronic_Energy_ev	-94400.84941
PM7_Dipole_Debye	6.58879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.68
PM7_COSMO_Area_square_ang	607.09
PM7_COSMO_Volue_cubic_ang	825.41
PM7_Electron_Affinity_ev	-0.68
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	10.321
PM7_Global_Hardness_ev	5.1605
PM7_Global_Softness_ev	0.19377967251235345
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.290125
PM7_Electrophilicity_ev	1.945051860284856
OPENEYE_Name	(2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
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)CCC(=O)O)CC(=O)N1CCCC1)CC
InChI	1/C31H53N5O9/c1-8-19(9-2)26(40)35-25(31(5,6)7)29(43)33-21(17-23(37)36-14-10-11-15-36)28(42)32-20(12-13-24(38)39)27(41)34-22(30(44)45)16-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)(H,38,39)(H,44,45)/f/h32-35,38,44H
InChI_3D	1S/C31H53N5O9/c1-8-19(9-2)26(40)35-25(31(5,6)7)29(43)33-21(17-23(37)36-14-10-11-15-36)28(42)32-20(12-13-24(38)39)27(41)34-22(30(44)45)16-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)(H,38,39)(H,44,45)/t20-,21-,22-,25+/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,18,21,22,8,9,23,20,10,11,24,19,30,25,28,26,29,1,6,27,2,5,3,4,7,31,35,34,36,33,32,37,42,44,38,41,39,40,43,45/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(14,15)(38,39)(44,45)/F:12,13,14,15,16,17,18,21,22,8,9,23,20,10,11,24,19,30,25,28,26,29,1,6,27,2,5,3,4,7,31,35,34,36,33,32,37,44,42,38,41,39,40,45,43/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(14,15)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;;;s1;s6;s12;s13;s20;;s2s21s22;s3s19;s4;s5s23;s7s24;s14s15s24;s16s17s18s27;s1s10s11;s2s27;s4s26;s3s28;s5s29;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s34;s35;s36;s44;s45;/rC:.4993,2.5426,0;-4.9637,1.8022,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.7413,8.1357,0;1.6294,5.0443,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.8331,4.0345,0;-6.8278,.5673,0;.8932,7.7753,0;2.2587,8.1434,0;-4.229,.0713,0;-2.8635,.4394,0;-4.5971,1.4367,0;-.3675,3.0413,0;-2.24,7.2705,0;-5.3318,3.1677,0;-6.3292,1.4341,0;-1.7387,6.4052,0;1.2613,6.4098,0;-5.8305,2.3009,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;1.76,7.2766,0;-3.7303,.9381,0;.5008,1.5426,0;-4.0984,2.3035,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-4.9622,.8022,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-2.2427,9.0025,0;2.4947,5.5457,0;-3.7413,8.1342,0;1.631,4.0443,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.3997,3.7851,0;-5.2665,4.2838,0;-4.5838,4.4678,0;-7.2612,.8166,0;-6.3945,.318,0;-7.0772,.1339,0;1.1425,8.2087,0;.6439,7.3419,0;.4598,8.0246,0;1.8253,8.3927,0;2.6921,7.894,0;2.508,8.5768,0;-4.6624,.3206,0;-3.7956,-.1781,0;-4.4783,-.3621,0;-2.6142,.8728,0;-2.4301,.19,0;-3.1129,.006,0;-4.3478,1.8701,0;-4.8465,1.0033,0;-5.0305,1.6861,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.8074,7.5211,0;-2.6726,7.0198,0;-4.8984,2.9183,0;-5.7652,3.417,0;-5.8958,1.1847,0;-6.7626,1.6834,0;-1.3061,6.6559,0;-2.1713,6.1545,0;.8279,6.6591,0;1.6947,6.1605,0;-6.2639,2.5502,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.1934,7.0272,0;-4.0992,2.8035,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.992,8.5668,0;2.0643,3.795,0;
Duplicates	CHEMBL100856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100856.sdf