CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101050_p0 (1111)

Formula C₂₆H₃₃N₃O₃

MW 435.57

InChIKey NXLGJWOCJJPHGS-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2952

PSA 78.51

MR 131.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.43717

PM7_Total_Energy_ev -5083.7209

PM7_Electronic_Energy_ev -48309.30748

PM7_Dipole_Debye 5.30721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 449.24

PM7_COSMO_Volue_cubic_ang 560.77

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.776407678926441

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-(phenylcarbamoyl)butyl]-1-phenacyl-piperidine-2-carboxamide

SMILES c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C(=O)Nc3ccccc3)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)C

InChI 1/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/t19-,22-,24-/m0/s1

AuxInfo 1/1/N:21,22,24,1,2,3,4,5,6,16,17,7,8,9,10,18,19,23,26,11,12,20,13,25,14,15,28,29,27,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s17;s14s18;;;s13;s21;s15;s22s24s25;s19s20s23;s12s15;s14s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-2.6071,6.2656,0;3.5504,8.7846,0;-2.61,5.2656,0;-1.7425,6.7681,0;4.1924,8.0179,0;2.5644,8.6177,0;-1.7395,4.763,0;-.872,6.2655,0;3.8449,7.0746,0;2.2169,7.6745,0;-.866,5.2604,0;2.8554,6.8982,0;0,4.7604,0;1.4725,3.1448,0;3.1494,5.1912,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0506,2.0305,0;4.6804,3.5615,0;0,3.7604,0;3.3963,2.9689,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.5096,5.9598,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;4.1349,5.361,0;-3.0401,6.5156,0;3.7232,9.2538,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.685,8.1035,0;2.245,9.0024,0;-1.7409,4.263,0;-.4397,6.5168,0;4.1659,6.6913,0;1.7239,7.591,0;.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;2.5814,2.2034,0;3.5198,1.8577,0;2.8778,1.5613,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-.5,3.7604,0;.5,3.7604,0;2.9272,3.1417,0;3.8655,2.796,0;2.3345,4.4258,0;3.9149,4.3764,0;2.0169,5.8749,0;2.7779,2.9303,0;

Duplicates CHEMBL101050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.sdf

Formula	C₂₆H₃₃N₃O₃
MW	435.57
InChIKey	NXLGJWOCJJPHGS-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2952
PSA	78.51
MR	131.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.43717
PM7_Total_Energy_ev	-5083.7209
PM7_Electronic_Energy_ev	-48309.30748
PM7_Dipole_Debye	5.30721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	449.24
PM7_COSMO_Volue_cubic_ang	560.77
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.776407678926441
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-(phenylcarbamoyl)butyl]-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C(=O)Nc3ccccc3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)C
InChI	1/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/t19-,22-,24-/m0/s1
AuxInfo	1/1/N:21,22,24,1,2,3,4,5,6,16,17,7,8,9,10,18,19,23,26,11,12,20,13,25,14,15,28,29,27,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s17;s14s18;;;s13;s21;s15;s22s24s25;s19s20s23;s12s15;s14s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-2.6071,6.2656,0;3.5504,8.7846,0;-2.61,5.2656,0;-1.7425,6.7681,0;4.1924,8.0179,0;2.5644,8.6177,0;-1.7395,4.763,0;-.872,6.2655,0;3.8449,7.0746,0;2.2169,7.6745,0;-.866,5.2604,0;2.8554,6.8982,0;0,4.7604,0;1.4725,3.1448,0;3.1494,5.1912,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0506,2.0305,0;4.6804,3.5615,0;0,3.7604,0;3.3963,2.9689,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.5096,5.9598,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;4.1349,5.361,0;-3.0401,6.5156,0;3.7232,9.2538,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.685,8.1035,0;2.245,9.0024,0;-1.7409,4.263,0;-.4397,6.5168,0;4.1659,6.6913,0;1.7239,7.591,0;.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;2.5814,2.2034,0;3.5198,1.8577,0;2.8778,1.5613,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-.5,3.7604,0;.5,3.7604,0;2.9272,3.1417,0;3.8655,2.796,0;2.3345,4.4258,0;3.9149,4.3764,0;2.0169,5.8749,0;2.7779,2.9303,0;
Duplicates	CHEMBL101050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p0.sdf