CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102956_p0 (3067)

Formula C₃₀H₅₂N₆O₉

MW 640.78

InChIKey BGZYQFYFUXYFFA-VVLXEIEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.13

logP 2.3105

PSA 237.33

MR 169.479

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.15316

PM7_Total_Energy_ev -8166.06189

PM7_Electronic_Energy_ev -89513.25051

PM7_Dipole_Debye 4.35025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 660.98

PM7_COSMO_Volue_cubic_ang 822.1

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.68

PM7_Global_Hardness_ev 4.84

PM7_Global_Softness_ev 0.2066115702479339

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.21

PM7_Electrophilicity_ev 2.2155125

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-(2-ethylbutanoylamino)hexanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid

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

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)NC(=O)C(CC)CC

InChI 1/C30H52N6O9/c1-5-19(6-2)26(40)32-20(11-7-8-12-31)27(41)33-21(16-24(37)36-13-9-10-14-36)28(42)34-22(17-25(38)39)29(43)35-23(30(44)45)15-18(3)4/h18-23H,5-17,31H2,1-4H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H,44,45)/f/h32-35,38,44H

InChI_3D 1S/C30H52N6O9/c1-5-19(6-2)26(40)32-20(11-7-8-12-31)27(41)33-21(16-24(37)36-13-9-10-14-36)28(42)34-22(17-25(38)39)29(43)35-23(30(44)45)15-18(3)4/h18-23H,5-17,31H2,1-4H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H,44,45)/t20-,21-,22-,23-/m0/s1

AuxInfo 1/1/N:12,13,14,15,18,19,20,21,8,9,22,24,10,11,23,16,17,30,25,27,26,28,29,1,6,2,4,3,5,7,32,33,34,35,36,31,37,42,44,38,40,39,41,43,45/E:(1,2)(3,4)(5,6)(9,10)(13,14)(38,39)(44,45)/F:12,13,14,15,18,19,20,21,8,9,22,24,10,11,23,16,17,30,25,27,26,28,29,1,6,2,4,3,5,7,32,33,34,35,36,31,37,44,42,38,40,39,41,45,43/E:(1,2)(3,4)(5,6)(9,10)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;s1;s6;s12;s13;;s20;s20;;s21;s2s18s19;s3s16;s4s22;s5s17;s7s23;s14s15s23;s1s10s11;s24;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s34;s35;s36;s44;s45;/rC:.4993,2.5426,0;-3.229,.0728,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.24,7.2705,0;1.2613,6.4098,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.4613,.2034,0;-1.9941,-1.7913,0;2.9949,5.4124,0;3.363,4.047,0;-.3675,3.0413,0;-1.7387,6.4052,0;-4.5945,-.2953,0;-2.8609,-1.2927,0;-4.9652,2.8022,0;-5.832,3.3009,0;-4.0984,2.3035,0;1.6294,5.0443,0;-6.6988,3.7995,0;-3.7277,-.794,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;2.4962,4.5457,0;.5008,1.5426,0;-7.5656,4.2982,0;-3.7303,.9381,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-2.229,.0743,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-1.7413,8.1373,0;.76,7.2751,0;-3.24,7.2689,0;2.2613,6.4113,0;.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;-5.2119,.6368,0;-5.7106,-.23,0;-5.8947,.4527,0;-2.2434,-2.2247,0;-1.7448,-1.358,0;-1.5607,-2.0407,0;2.5615,5.6618,0;3.4283,5.1631,0;3.2442,5.8458,0;3.1137,3.6136,0;3.6123,4.4804,0;3.7964,3.7976,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-4.8438,-.7287,0;-4.3451,.1381,0;-2.6116,-.8593,0;-3.1102,-1.7261,0;-5.2146,2.3688,0;-4.7159,3.2356,0;-6.0814,2.8675,0;-5.5827,3.7343,0;-4.3478,1.8701,0;-3.8491,2.7369,0;1.8788,5.4777,0;1.3801,4.6109,0;-6.9481,3.3662,0;-6.4495,4.2329,0;-3.977,-1.2274,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.2469,4.1123,0;-7.9982,4.0476,0;-7.5664,4.7982,0;-4.2303,.9373,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.4907,7.7016,0;2.5106,6.8447,0;

Duplicates CHEMBL102956_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.sdf

Formula	C₃₀H₅₂N₆O₉
MW	640.78
InChIKey	BGZYQFYFUXYFFA-VVLXEIEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.13
logP	2.3105
PSA	237.33
MR	169.479
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.15316
PM7_Total_Energy_ev	-8166.06189
PM7_Electronic_Energy_ev	-89513.25051
PM7_Dipole_Debye	4.35025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	660.98
PM7_COSMO_Volue_cubic_ang	822.1
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.68
PM7_Global_Hardness_ev	4.84
PM7_Global_Softness_ev	0.2066115702479339
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.21
PM7_Electrophilicity_ev	2.2155125
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-(2-ethylbutanoylamino)hexanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)NC(=O)C(CC)CC
InChI	1/C30H52N6O9/c1-5-19(6-2)26(40)32-20(11-7-8-12-31)27(41)33-21(16-24(37)36-13-9-10-14-36)28(42)34-22(17-25(38)39)29(43)35-23(30(44)45)15-18(3)4/h18-23H,5-17,31H2,1-4H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H,44,45)/f/h32-35,38,44H
InChI_3D	1S/C30H52N6O9/c1-5-19(6-2)26(40)32-20(11-7-8-12-31)27(41)33-21(16-24(37)36-13-9-10-14-36)28(42)34-22(17-25(38)39)29(43)35-23(30(44)45)15-18(3)4/h18-23H,5-17,31H2,1-4H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H,44,45)/t20-,21-,22-,23-/m0/s1
AuxInfo	1/1/N:12,13,14,15,18,19,20,21,8,9,22,24,10,11,23,16,17,30,25,27,26,28,29,1,6,2,4,3,5,7,32,33,34,35,36,31,37,42,44,38,40,39,41,43,45/E:(1,2)(3,4)(5,6)(9,10)(13,14)(38,39)(44,45)/F:12,13,14,15,18,19,20,21,8,9,22,24,10,11,23,16,17,30,25,27,26,28,29,1,6,2,4,3,5,7,32,33,34,35,36,31,37,44,42,38,40,39,41,45,43/E:(1,2)(3,4)(5,6)(9,10)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;s1;s6;s12;s13;;s20;s20;;s21;s2s18s19;s3s16;s4s22;s5s17;s7s23;s14s15s23;s1s10s11;s24;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s34;s35;s36;s44;s45;/rC:.4993,2.5426,0;-3.229,.0728,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.24,7.2705,0;1.2613,6.4098,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.4613,.2034,0;-1.9941,-1.7913,0;2.9949,5.4124,0;3.363,4.047,0;-.3675,3.0413,0;-1.7387,6.4052,0;-4.5945,-.2953,0;-2.8609,-1.2927,0;-4.9652,2.8022,0;-5.832,3.3009,0;-4.0984,2.3035,0;1.6294,5.0443,0;-6.6988,3.7995,0;-3.7277,-.794,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;2.4962,4.5457,0;.5008,1.5426,0;-7.5656,4.2982,0;-3.7303,.9381,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-2.229,.0743,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-1.7413,8.1373,0;.76,7.2751,0;-3.24,7.2689,0;2.2613,6.4113,0;.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;-5.2119,.6368,0;-5.7106,-.23,0;-5.8947,.4527,0;-2.2434,-2.2247,0;-1.7448,-1.358,0;-1.5607,-2.0407,0;2.5615,5.6618,0;3.4283,5.1631,0;3.2442,5.8458,0;3.1137,3.6136,0;3.6123,4.4804,0;3.7964,3.7976,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-4.8438,-.7287,0;-4.3451,.1381,0;-2.6116,-.8593,0;-3.1102,-1.7261,0;-5.2146,2.3688,0;-4.7159,3.2356,0;-6.0814,2.8675,0;-5.5827,3.7343,0;-4.3478,1.8701,0;-3.8491,2.7369,0;1.8788,5.4777,0;1.3801,4.6109,0;-6.9481,3.3662,0;-6.4495,4.2329,0;-3.977,-1.2274,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.2469,4.1123,0;-7.9982,4.0476,0;-7.5664,4.7982,0;-4.2303,.9373,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.4907,7.7016,0;2.5106,6.8447,0;
Duplicates	CHEMBL102956_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102956_p0.sdf