CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186633 (2528490)

Formula C₂₄H₃₇NO₃

MW 387.56

InChIKey VMLJKLGCUYHAIP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.84

logP 6.3564

PSA 55.4

MR 117.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.21649

PM7_Total_Energy_ev -4520.46423

PM7_Electronic_Energy_ev -39162.90927

PM7_Dipole_Debye 4.26551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 449.66

PM7_COSMO_Volue_cubic_ang 546.04

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 3.1826604138244656

OPENEYE_Name phenyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate

SMILES c1ccc(cc1)OC(=O)C=CC(=O)NCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCNC(=O)/C=CC(=O)Oc1ccccc1

InChI 1/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-25-23(26)19-20-24(27)28-22-17-14-13-15-18-22/h13-15,17-20H,2-12,16,21H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-25-23(26)19-20-24(27)28-22-17-14-13-15-18-22/h13-15,17-20H,2-12,16,21H2,1H3,(H,25,26)/b20-19-

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,23,4,5,7,8,24,6,9,10,25,26,27,28/E:(14,15)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s24;d9;d10;s6s10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;.866,3.5104,0;2.5981,20.5104,0;2.5981,19.5104,0;2.5981,18.5104,0;2.5981,17.5104,0;2.5981,16.5104,0;2.5981,15.5104,0;2.5981,14.5104,0;2.5981,13.5104,0;2.5981,12.5104,0;2.5981,11.5104,0;2.5981,10.5104,0;2.5981,9.5104,0;2.5981,8.5104,0;2.5981,7.5104,0;2.5981,6.5104,0;.866,6.5104,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,4.7604,0;.433,4.7604,0;3.0981,20.5104,0;2.0981,20.5104,0;2.5981,21.0104,0;2.0981,19.5104,0;3.0981,19.5104,0;2.0981,18.5104,0;3.0981,18.5104,0;2.0981,17.5104,0;3.0981,17.5104,0;2.0981,16.5104,0;3.0981,16.5104,0;2.0981,15.5104,0;3.0981,15.5104,0;2.0981,14.5104,0;3.0981,14.5104,0;2.0981,13.5104,0;3.0981,13.5104,0;3.0981,12.5104,0;2.0981,12.5104,0;3.0981,11.5104,0;2.0981,11.5104,0;3.0981,10.5104,0;2.0981,10.5104,0;3.0981,9.5104,0;2.0981,9.5104,0;3.0981,8.5104,0;2.0981,8.5104,0;3.0981,7.5104,0;2.0981,7.5104,0;3.0311,6.2604,0;

Duplicates CHEMBL5186633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.sdf

Formula	C₂₄H₃₇NO₃
MW	387.56
InChIKey	VMLJKLGCUYHAIP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.84
logP	6.3564
PSA	55.4
MR	117.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.21649
PM7_Total_Energy_ev	-4520.46423
PM7_Electronic_Energy_ev	-39162.90927
PM7_Dipole_Debye	4.26551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	449.66
PM7_COSMO_Volue_cubic_ang	546.04
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	3.1826604138244656
OPENEYE_Name	phenyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate
SMILES	c1ccc(cc1)OC(=O)C=CC(=O)NCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCNC(=O)/C=CC(=O)Oc1ccccc1
InChI	1/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-25-23(26)19-20-24(27)28-22-17-14-13-15-18-22/h13-15,17-20H,2-12,16,21H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-25-23(26)19-20-24(27)28-22-17-14-13-15-18-22/h13-15,17-20H,2-12,16,21H2,1H3,(H,25,26)/b20-19-
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,23,4,5,7,8,24,6,9,10,25,26,27,28/E:(14,15)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s24;d9;d10;s6s10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;.866,3.5104,0;2.5981,20.5104,0;2.5981,19.5104,0;2.5981,18.5104,0;2.5981,17.5104,0;2.5981,16.5104,0;2.5981,15.5104,0;2.5981,14.5104,0;2.5981,13.5104,0;2.5981,12.5104,0;2.5981,11.5104,0;2.5981,10.5104,0;2.5981,9.5104,0;2.5981,8.5104,0;2.5981,7.5104,0;2.5981,6.5104,0;.866,6.5104,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,4.7604,0;.433,4.7604,0;3.0981,20.5104,0;2.0981,20.5104,0;2.5981,21.0104,0;2.0981,19.5104,0;3.0981,19.5104,0;2.0981,18.5104,0;3.0981,18.5104,0;2.0981,17.5104,0;3.0981,17.5104,0;2.0981,16.5104,0;3.0981,16.5104,0;2.0981,15.5104,0;3.0981,15.5104,0;2.0981,14.5104,0;3.0981,14.5104,0;2.0981,13.5104,0;3.0981,13.5104,0;3.0981,12.5104,0;2.0981,12.5104,0;3.0981,11.5104,0;2.0981,11.5104,0;3.0981,10.5104,0;2.0981,10.5104,0;3.0981,9.5104,0;2.0981,9.5104,0;3.0981,8.5104,0;2.0981,8.5104,0;3.0981,7.5104,0;2.0981,7.5104,0;3.0311,6.2604,0;
Duplicates	CHEMBL5186633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186633.sdf