CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102838 (2948)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey SVSBDCGJVYLKHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.93998

PSA 77.5

MR 90.2484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.02271

PM7_Total_Energy_ev -3709.81224

PM7_Electronic_Energy_ev -27734.87291

PM7_Dipole_Debye 6.20993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 325.18

PM7_COSMO_Volue_cubic_ang 390.89

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.800807206918642

OPENEYE_Name (~{E})-3-(3-amino-4-methoxy-phenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)N)OC)c2ccc(c(c2)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)N)OC)/c1ccc(c(c1)OC)OC

InChI 1/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3

InChI_3D 1S/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3/b14-8-

AuxInfo 1/0/N:16,17,18,2,3,4,5,14,6,7,1,8,9,15,10,11,12,13,19,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s6;s4d10;s5;s7d12;s8;s1s9w14;;;;t1;s10;s11s16;s12s17;s13s18;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;/rC:1.7321,-1,0;-.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;-.0037,-4.0013,0;.8675,.4975,0;1.7358,-3.0039,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;.8661,-4.5052,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;-.0065,-6.0013,0;2.6041,-5.5103,0;2.5981,-.5,0;1.735,2.0001,0;0,3.0104,0;.8617,-5.5051,0;2.6056,-4.5103,0;-1.3001,.2469,0;-.4319,-2.7506,0;-1.3012,1.7514,0;-.4374,-4.25,0;1.3001,.2469,0;2.1685,-2.7532,0;-.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.2546,-5.5672,0;.2416,-6.4354,0;-.4406,-6.2494,0;2.1041,-5.5095,0;3.1041,-5.511,0;2.6034,-6.0103,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL102838

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	SVSBDCGJVYLKHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.93998
PSA	77.5
MR	90.2484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.02271
PM7_Total_Energy_ev	-3709.81224
PM7_Electronic_Energy_ev	-27734.87291
PM7_Dipole_Debye	6.20993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	325.18
PM7_COSMO_Volue_cubic_ang	390.89
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.800807206918642
OPENEYE_Name	(~{E})-3-(3-amino-4-methoxy-phenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)N)OC)c2ccc(c(c2)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)N)OC)/c1ccc(c(c1)OC)OC
InChI	1/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3
InChI_3D	1S/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3/b14-8-
AuxInfo	1/0/N:16,17,18,2,3,4,5,14,6,7,1,8,9,15,10,11,12,13,19,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s6;s4d10;s5;s7d12;s8;s1s9w14;;;;t1;s10;s11s16;s12s17;s13s18;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;/rC:1.7321,-1,0;-.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;-.0037,-4.0013,0;.8675,.4975,0;1.7358,-3.0039,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;.8661,-4.5052,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;-.0065,-6.0013,0;2.6041,-5.5103,0;2.5981,-.5,0;1.735,2.0001,0;0,3.0104,0;.8617,-5.5051,0;2.6056,-4.5103,0;-1.3001,.2469,0;-.4319,-2.7506,0;-1.3012,1.7514,0;-.4374,-4.25,0;1.3001,.2469,0;2.1685,-2.7532,0;-.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.2546,-5.5672,0;.2416,-6.4354,0;-.4406,-6.2494,0;2.1041,-5.5095,0;3.1041,-5.511,0;2.6034,-6.0103,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL102838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102838.sdf