CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04692_s0 (5014)

Formula C₂₉H₄₂N₄O₇

MW 558.67

InChIKey NUDVEHBHDBJSMD-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.05

logP 4.025

PSA 151.93

MR 153.293

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.4357

PM7_Total_Energy_ev -6943.05247

PM7_Electronic_Energy_ev -69334.69203

PM7_Dipole_Debye 4.36038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 591.13

PM7_COSMO_Volue_cubic_ang 704.78

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.7869556043956045

OPENEYE_Name ethyl (~{E},4~{R})-4-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-methyl-butanoyl]amino]-2-phenyl-acetyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate

SMILES c1ccc(cc1)C(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CCOC(=O)/C=C/[C@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O

InChI 1/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/f/h30-33H

InChI_3D 1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,24,1,2,3,4,5,9,8,14,15,23,28,6,16,26,10,27,25,7,12,11,13,29,30,32,31,33,35,34,37,36,38,39,40/E:(2,3)(4,5,6)(9,10)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;s8;;;;;s14;s7s14;;;;;;;s16;s17;s6s11;s9s23;s12;s18s19s27;s20s21s22;s7s15;s12s25;s11s26;s13s27;d7;d10;d11;d12;d13;s10s24;s13s29;s1;s2;s3;s4;s5;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s31;s32;s33;/rC:-6.9311,-3.4995,0;-6.5262,-2.5851,0;-6.3463,-4.3108,0;-5.5264,-2.4809,0;-5.3466,-4.2066,0;-4.9315,-3.2911,0;-1.308,.9518,0;.2227,-3.3914,0;-.6905,-2.9838,0;1.0322,-2.8043,0;-2.1963,-3.0061,0;-2.1741,-4.5119,0;-.4887,-6.2124,0;;.3118,.9518,0;-1.0015,0,0;2.5476,-.6355,0;-2.9614,-6.6048,0;-1.8631,-7.4957,0;1.68,-7.7278,0;.2834,-7.5053,0;1.9025,-6.3312,0;-.8978,-.9946,0;1.7381,-1.2226,0;-3.1909,-3.1097,0;-.7942,-1.9892,0;-2.0704,-5.5065,0;-1.9668,-6.5011,0;1.0929,-6.9182,0;-.5007,1.5426,0;-3.0873,-4.1043,0;-1.7888,-2.0929,0;-1.0758,-5.4028,0;-2.2592,1.2604,0;1.9454,-3.2118,0;-1.6093,-3.8156,0;-1.3646,-3.9248,0;-.8963,-7.1256,0;.9285,-1.8097,0;.5059,-6.1087,0;-7.4284,-3.5514,0;-6.8203,-2.1808,0;-6.5508,-4.7671,0;-5.324,-2.0237,0;-5.0542,-4.6122,0;.2745,-3.8887,0;-1.0953,-3.2774,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.8411,-1.0403,0;2.2541,-.2308,0;2.9524,-.342,0;-3.0132,-6.1075,0;-2.9096,-7.1021,0;-3.4587,-6.6566,0;-1.3658,-7.4439,0;-2.3604,-7.5476,0;-1.8113,-7.993,0;2.0848,-7.4342,0;1.2753,-8.0213,0;1.9736,-8.1325,0;.577,-7.9101,0;-.0101,-7.1006,0;-.1214,-7.7989,0;2.196,-6.7359,0;1.6089,-5.9264,0;2.3072,-6.0376,0;-.4005,-.9428,0;-1.3951,-1.0464,0;1.4445,-.8178,0;2.0316,-1.6274,0;-3.2428,-2.6124,0;-.2969,-1.9374,0;-2.5677,-5.5583,0;-1.4695,-6.4493,0;-.5015,2.0426,0;-3.4921,-4.3979,0;-2.0823,-1.6881,0;-.8721,-4.9462,0;

Duplicates DB04692_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.sdf

Formula	C₂₉H₄₂N₄O₇
MW	558.67
InChIKey	NUDVEHBHDBJSMD-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.05
logP	4.025
PSA	151.93
MR	153.293
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.4357
PM7_Total_Energy_ev	-6943.05247
PM7_Electronic_Energy_ev	-69334.69203
PM7_Dipole_Debye	4.36038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	591.13
PM7_COSMO_Volue_cubic_ang	704.78
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.7869556043956045
OPENEYE_Name	ethyl (~{E},4~{R})-4-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-methyl-butanoyl]amino]-2-phenyl-acetyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES	c1ccc(cc1)C(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CCOC(=O)/C=C/[C@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O
InChI	1/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/f/h30-33H
InChI_3D	1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,24,1,2,3,4,5,9,8,14,15,23,28,6,16,26,10,27,25,7,12,11,13,29,30,32,31,33,35,34,37,36,38,39,40/E:(2,3)(4,5,6)(9,10)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;s8;;;;;s14;s7s14;;;;;;;s16;s17;s6s11;s9s23;s12;s18s19s27;s20s21s22;s7s15;s12s25;s11s26;s13s27;d7;d10;d11;d12;d13;s10s24;s13s29;s1;s2;s3;s4;s5;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s31;s32;s33;/rC:-6.9311,-3.4995,0;-6.5262,-2.5851,0;-6.3463,-4.3108,0;-5.5264,-2.4809,0;-5.3466,-4.2066,0;-4.9315,-3.2911,0;-1.308,.9518,0;.2227,-3.3914,0;-.6905,-2.9838,0;1.0322,-2.8043,0;-2.1963,-3.0061,0;-2.1741,-4.5119,0;-.4887,-6.2124,0;;.3118,.9518,0;-1.0015,0,0;2.5476,-.6355,0;-2.9614,-6.6048,0;-1.8631,-7.4957,0;1.68,-7.7278,0;.2834,-7.5053,0;1.9025,-6.3312,0;-.8978,-.9946,0;1.7381,-1.2226,0;-3.1909,-3.1097,0;-.7942,-1.9892,0;-2.0704,-5.5065,0;-1.9668,-6.5011,0;1.0929,-6.9182,0;-.5007,1.5426,0;-3.0873,-4.1043,0;-1.7888,-2.0929,0;-1.0758,-5.4028,0;-2.2592,1.2604,0;1.9454,-3.2118,0;-1.6093,-3.8156,0;-1.3646,-3.9248,0;-.8963,-7.1256,0;.9285,-1.8097,0;.5059,-6.1087,0;-7.4284,-3.5514,0;-6.8203,-2.1808,0;-6.5508,-4.7671,0;-5.324,-2.0237,0;-5.0542,-4.6122,0;.2745,-3.8887,0;-1.0953,-3.2774,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.8411,-1.0403,0;2.2541,-.2308,0;2.9524,-.342,0;-3.0132,-6.1075,0;-2.9096,-7.1021,0;-3.4587,-6.6566,0;-1.3658,-7.4439,0;-2.3604,-7.5476,0;-1.8113,-7.993,0;2.0848,-7.4342,0;1.2753,-8.0213,0;1.9736,-8.1325,0;.577,-7.9101,0;-.0101,-7.1006,0;-.1214,-7.7989,0;2.196,-6.7359,0;1.6089,-5.9264,0;2.3072,-6.0376,0;-.4005,-.9428,0;-1.3951,-1.0464,0;1.4445,-.8178,0;2.0316,-1.6274,0;-3.2428,-2.6124,0;-.2969,-1.9374,0;-2.5677,-5.5583,0;-1.4695,-6.4493,0;-.5015,2.0426,0;-3.4921,-4.3979,0;-2.0823,-1.6881,0;-.8721,-4.9462,0;
Duplicates	DB04692_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04692_s0.sdf