CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101237_p0 (1312)

Formula C₂₈H₃₆N₂O₂

MW 432.6

InChIKey QTAVTWUPQXJRPJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.6053

PSA 49.41

MR 136.597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.35847

PM7_Total_Energy_ev -4887.86729

PM7_Electronic_Energy_ev -46312.47609

PM7_Dipole_Debye 7.13304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 480.59

PM7_COSMO_Volue_cubic_ang 580.29

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.6015655339805823

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(p-tolyl)vinyl]butyl]-1-phenacyl-piperidine-2-carboxamide

SMILES c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccc(cc3)C)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccc(cc1)C)C

InChI 1/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/b18-17+/t22-,25+,26-/m0/s1

AuxInfo 1/1/N:23,22,24,26,1,2,3,17,18,4,5,19,8,9,6,7,13,14,20,25,12,28,10,11,27,21,15,16,30,29,31,32/E:(6,7)(10,11)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;s12;;;s15;s23;s14;s24s26s27;s20s21s25;s16s27;d15;d16;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;s24;s25;s25;s26;s26;s27;s28;s30;/rC:-2.6071,6.2656,0;-2.61,5.2656,0;-1.7425,6.7681,0;-1.7395,4.763,0;-.872,6.2655,0;4.9078,.9578,0;4.308,-.6703,0;5.851,.6103,0;5.2512,-1.0178,0;4.1411,.3157,0;-.866,5.2604,0;6.0275,-.3793,0;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;6.9658,-.725,0;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;.866,5.2604,0;.8327,3.9134,0;-3.0401,6.5156,0;-3.0434,5.0162,0;-1.7432,7.2681,0;-1.7409,4.263,0;-.4397,6.5168,0;4.8222,1.4504,0;3.9232,-.9896,0;6.2343,.9313,0;5.3346,-1.5108,0;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;6.793,-1.1942,0;7.1387,-.2558,0;7.435,-.8978,0;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 CHEMBL101237_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.sdf

Formula	C₂₈H₃₆N₂O₂
MW	432.6
InChIKey	QTAVTWUPQXJRPJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.6053
PSA	49.41
MR	136.597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.35847
PM7_Total_Energy_ev	-4887.86729
PM7_Electronic_Energy_ev	-46312.47609
PM7_Dipole_Debye	7.13304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	480.59
PM7_COSMO_Volue_cubic_ang	580.29
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.6015655339805823
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(p-tolyl)vinyl]butyl]-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccc(cc3)C)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccc(cc1)C)C
InChI	1/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/b18-17+/t22-,25+,26-/m0/s1
AuxInfo	1/1/N:23,22,24,26,1,2,3,17,18,4,5,19,8,9,6,7,13,14,20,25,12,28,10,11,27,21,15,16,30,29,31,32/E:(6,7)(10,11)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;s12;;;s15;s23;s14;s24s26s27;s20s21s25;s16s27;d15;d16;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;s24;s25;s25;s26;s26;s27;s28;s30;/rC:-2.6071,6.2656,0;-2.61,5.2656,0;-1.7425,6.7681,0;-1.7395,4.763,0;-.872,6.2655,0;4.9078,.9578,0;4.308,-.6703,0;5.851,.6103,0;5.2512,-1.0178,0;4.1411,.3157,0;-.866,5.2604,0;6.0275,-.3793,0;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;6.9658,-.725,0;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;.866,5.2604,0;.8327,3.9134,0;-3.0401,6.5156,0;-3.0434,5.0162,0;-1.7432,7.2681,0;-1.7409,4.263,0;-.4397,6.5168,0;4.8222,1.4504,0;3.9232,-.9896,0;6.2343,.9313,0;5.3346,-1.5108,0;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;6.793,-1.1942,0;7.1387,-.2558,0;7.435,-.8978,0;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	CHEMBL101237_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p0.sdf