CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100616_p0_t0 (645)

Formula C₂₇H₃₃N₃O₄

MW 463.58

InChIKey QAKBQPAKGBKNHH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.6197

PSA 99.07

MR 138.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.89361

PM7_Total_Energy_ev -5498.26695

PM7_Electronic_Energy_ev -52710.82777

PM7_Dipole_Debye 5.82762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 471.34

PM7_COSMO_Volue_cubic_ang 591.65

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.342949987651272

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-[2-(3-nitrophenyl)-2-oxo-ethyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3cccc(c3)[N+](=O)[O-]

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(c1)[N](=O)O)/C=C/c1ccccc1)C

InChI 1/C27H33N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H34N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)(H,33,34)/b16-15+/t20-,24+,25-/m0/s1

AuxInfo 1/1/N:22,23,25,1,2,3,17,18,4,5,6,7,8,19,13,14,20,9,24,27,10,11,12,26,21,15,16,29,28,30,32,33,31,34/E:(5,6)(10,11)(33,34)/F:m/E:m/CRV:30.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;s12;s30;d15;d16;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;-2.601,5.2579,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7328,4.7616,0;-2.6025,6.2631,0;-.8675,6.2656,0;4.1411,.3157,0;-.866,5.2604,0;-1.7357,6.772,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;-1.7372,7.772,0;-2.6039,8.2708,0;.866,5.2604,0;.8327,3.9134,0;-.8719,8.2733,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;-3.0333,5.0066,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.7321,4.2616,0;-3.0366,6.5112,0;-.4341,6.5149,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;

Duplicates CHEMBL100616_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.sdf

Formula	C₂₇H₃₃N₃O₄
MW	463.58
InChIKey	QAKBQPAKGBKNHH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.6197
PSA	99.07
MR	138.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.89361
PM7_Total_Energy_ev	-5498.26695
PM7_Electronic_Energy_ev	-52710.82777
PM7_Dipole_Debye	5.82762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	471.34
PM7_COSMO_Volue_cubic_ang	591.65
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.342949987651272
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-[2-(3-nitrophenyl)-2-oxo-ethyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3cccc(c3)[N+](=O)[O-]
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(c1)[N](=O)O)/C=C/c1ccccc1)C
InChI	1/C27H33N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H34N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)(H,33,34)/b16-15+/t20-,24+,25-/m0/s1
AuxInfo	1/1/N:22,23,25,1,2,3,17,18,4,5,6,7,8,19,13,14,20,9,24,27,10,11,12,26,21,15,16,29,28,30,32,33,31,34/E:(5,6)(10,11)(33,34)/F:m/E:m/CRV:30.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;s12;s30;d15;d16;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;-2.601,5.2579,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7328,4.7616,0;-2.6025,6.2631,0;-.8675,6.2656,0;4.1411,.3157,0;-.866,5.2604,0;-1.7357,6.772,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;-1.7372,7.772,0;-2.6039,8.2708,0;.866,5.2604,0;.8327,3.9134,0;-.8719,8.2733,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;-3.0333,5.0066,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.7321,4.2616,0;-3.0366,6.5112,0;-.4341,6.5149,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;
Duplicates	CHEMBL100616_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t0.sdf