CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101614_p0 (1719)

Formula C₂₈H₃₄N₂O₄

MW 462.59

InChIKey AVFDJMFSWGPFFE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 5.0256

PSA 67.87

MR 137.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.01081

PM7_Total_Energy_ev -5450.47977

PM7_Electronic_Energy_ev -51802.31503

PM7_Dipole_Debye 3.80181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 481.22

PM7_COSMO_Volue_cubic_ang 586.68

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.6464273381294965

OPENEYE_Name (1~{S},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3ccc4c(c3)OCO4

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2c(c1)OCO2)/C=C/c1ccccc1)C

InChI 1/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/b14-12+/t20-,23+,24-/m0/s1

AuxInfo 1/1/N:23,24,26,1,2,3,17,18,4,5,19,13,6,14,7,20,8,25,21,28,9,10,27,22,15,11,12,16,30,29,31,32,33,34/E:(5,6)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s10;;;s17;s17;s18;;s16s19;;;s15;s23;s14;s24s26s27;s20s22s25;s16s27;d15;d16;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7378,4.7587,0;-2.6109,5.2577,0;-.8674,6.2611,0;4.1411,.3157,0;-.866,5.2604,0;-2.6037,6.2634,0;-1.7308,6.7657,0;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;-2.9402,7.8578,0;.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;.866,5.2604,0;.8327,3.9134,0;-3.351,6.9384,0;-1.9387,7.7511,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.737,4.2587,0;-3.0443,5.0083,0;-.4339,6.5102,0;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;-3.4155,8.0129,0;-2.8356,8.3467,0;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 CHEMBL101614_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.sdf

Formula	C₂₈H₃₄N₂O₄
MW	462.59
InChIKey	AVFDJMFSWGPFFE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	5.0256
PSA	67.87
MR	137.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.01081
PM7_Total_Energy_ev	-5450.47977
PM7_Electronic_Energy_ev	-51802.31503
PM7_Dipole_Debye	3.80181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	481.22
PM7_COSMO_Volue_cubic_ang	586.68
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.6464273381294965
OPENEYE_Name	(1~{S},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3ccc4c(c3)OCO4
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2c(c1)OCO2)/C=C/c1ccccc1)C
InChI	1/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/b14-12+/t20-,23+,24-/m0/s1
AuxInfo	1/1/N:23,24,26,1,2,3,17,18,4,5,19,13,6,14,7,20,8,25,21,28,9,10,27,22,15,11,12,16,30,29,31,32,33,34/E:(5,6)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s10;;;s17;s17;s18;;s16s19;;;s15;s23;s14;s24s26s27;s20s22s25;s16s27;d15;d16;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7378,4.7587,0;-2.6109,5.2577,0;-.8674,6.2611,0;4.1411,.3157,0;-.866,5.2604,0;-2.6037,6.2634,0;-1.7308,6.7657,0;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;-2.9402,7.8578,0;.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;.866,5.2604,0;.8327,3.9134,0;-3.351,6.9384,0;-1.9387,7.7511,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.737,4.2587,0;-3.0443,5.0083,0;-.4339,6.5102,0;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;-3.4155,8.0129,0;-2.8356,8.3467,0;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	CHEMBL101614_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p0.sdf