CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198340 (2541260)

Formula C₂₀H₁₈N₂O

MW 302.38

InChIKey XHZNSPQWRDWFGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.5099

PSA 37.91

MR 94.3517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.13706

PM7_Total_Energy_ev -3366.13912

PM7_Electronic_Energy_ev -25884.8273

PM7_Dipole_Debye 3.50509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 319.49

PM7_COSMO_Volue_cubic_ang 372.57

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.6742001559656874

OPENEYE_Name 7-methoxy-4-(2-phenylethyl)-3~{H}-pyrrolo[2,3-c]quinoline

SMILES c1ccc(cc1)CCc2c3c(cc[nH]3)c4ccc(cc4n2)OC

Canonical_SMILES COc1ccc2c(c1)nc(c1c2cc[nH]1)CCc1ccccc1

InChI 1/C20H18N2O/c1-23-15-8-9-16-17-11-12-21-20(17)18(22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13,21H,7,10H2,1H3

InChI_3D 1S/C20H18N2O/c1-23-15-8-9-16-17-11-12-21-20(17)18(22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13,21H,7,10H2,1H3

AuxInfo 1/0/N:18,1,2,3,5,6,19,7,4,20,8,10,9,13,16,11,12,17,14,15,22,21,23/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;s8d11;d5s6;s9s11;s12;s7d9;d15;;s13;s17s19;d14s17;s10s15;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s22;/rC:7.8148,-2.5016,0;6.9503,-3.0044,0;7.8173,-1.5015,0;.8679,1.5134,0;6.0796,-2.5021,0;6.9466,-.9992,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;6.0734,-1.4969,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;-.8639,-1.5012,0;5.2072,-.9972,0;4.341,-.4975,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;8.2479,-2.7514,0;6.9512,-3.5044,0;8.2506,-1.252,0;.8679,2.0134,0;5.6474,-2.7535,0;6.9479,-.4992,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.9573,-1.4303,0;5.457,-.5641,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7127,1.5719,0;

Duplicates CHEMBL5198340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.sdf

Formula	C₂₀H₁₈N₂O
MW	302.38
InChIKey	XHZNSPQWRDWFGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.5099
PSA	37.91
MR	94.3517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.13706
PM7_Total_Energy_ev	-3366.13912
PM7_Electronic_Energy_ev	-25884.8273
PM7_Dipole_Debye	3.50509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	319.49
PM7_COSMO_Volue_cubic_ang	372.57
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.6742001559656874
OPENEYE_Name	7-methoxy-4-(2-phenylethyl)-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1ccc(cc1)CCc2c3c(cc[nH]3)c4ccc(cc4n2)OC
Canonical_SMILES	COc1ccc2c(c1)nc(c1c2cc[nH]1)CCc1ccccc1
InChI	1/C20H18N2O/c1-23-15-8-9-16-17-11-12-21-20(17)18(22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13,21H,7,10H2,1H3
InChI_3D	1S/C20H18N2O/c1-23-15-8-9-16-17-11-12-21-20(17)18(22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13,21H,7,10H2,1H3
AuxInfo	1/0/N:18,1,2,3,5,6,19,7,4,20,8,10,9,13,16,11,12,17,14,15,22,21,23/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;s8d11;d5s6;s9s11;s12;s7d9;d15;;s13;s17s19;d14s17;s10s15;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s22;/rC:7.8148,-2.5016,0;6.9503,-3.0044,0;7.8173,-1.5015,0;.8679,1.5134,0;6.0796,-2.5021,0;6.9466,-.9992,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;6.0734,-1.4969,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;-.8639,-1.5012,0;5.2072,-.9972,0;4.341,-.4975,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;8.2479,-2.7514,0;6.9512,-3.5044,0;8.2506,-1.252,0;.8679,2.0134,0;5.6474,-2.7535,0;6.9479,-.4992,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.9573,-1.4303,0;5.457,-.5641,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7127,1.5719,0;
Duplicates	CHEMBL5198340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198340.sdf