CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110203 (11017)

Formula C₁₉H₁₂N₂O

MW 284.32

InChIKey JORFMKUBMHCFKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.5784

PSA 34.89

MR 88.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.62605

PM7_Total_Energy_ev -3162.40064

PM7_Electronic_Energy_ev -22479.08356

PM7_Dipole_Debye 3.68301

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 294.39

PM7_COSMO_Volue_cubic_ang 325.17

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 3.6436735722284435

OPENEYE_Name 3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one

SMILES c1ccc2c(c1)cc3c(n2)-c4cc5ccccc5c(=O)n4C3

Canonical_SMILES O=c1n2Cc3c(c2cc2c1cccc2)nc1c(c3)cccc1

InChI 1/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2

InChI_3D 1S/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2

AuxInfo 1/0/N:2,1,3,4,6,5,7,8,9,16,19,11,10,13,12,14,18,15,17,20,21,22/rA:34nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d9;d8s10;s13;s11;s12;s15d16;s13;s14d15;s17s18s19;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;/rC:;8.7062,-.9726,0;8.6966,.0402,0;-.0014,-1.009,0;.8682,.5035,0;7.8357,-1.4818,0;7.8213,.5337,0;.8704,-1.5127,0;2.6073,.5096,0;1.7408,.0045,0;6.9611,-.9837,0;6.9564,.0252,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;6.0859,.5202,0;5.223,-.9888,0;4.3475,.5248,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;-.4331,.2499,0;9.1411,-1.2193,0;9.1271,.2944,0;-.4346,-1.2586,0;.8667,1.0035,0;7.8386,-1.9818,0;7.8168,1.0337,0;.8715,-2.0127,0;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9082,0;

Duplicates CHEMBL110203

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.sdf

Formula	C₁₉H₁₂N₂O
MW	284.32
InChIKey	JORFMKUBMHCFKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.5784
PSA	34.89
MR	88.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.62605
PM7_Total_Energy_ev	-3162.40064
PM7_Electronic_Energy_ev	-22479.08356
PM7_Dipole_Debye	3.68301
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	294.39
PM7_COSMO_Volue_cubic_ang	325.17
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	3.6436735722284435
OPENEYE_Name	3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
SMILES	c1ccc2c(c1)cc3c(n2)-c4cc5ccccc5c(=O)n4C3
Canonical_SMILES	O=c1n2Cc3c(c2cc2c1cccc2)nc1c(c3)cccc1
InChI	1/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2
InChI_3D	1S/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2
AuxInfo	1/0/N:2,1,3,4,6,5,7,8,9,16,19,11,10,13,12,14,18,15,17,20,21,22/rA:34nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d9;d8s10;s13;s11;s12;s15d16;s13;s14d15;s17s18s19;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;/rC:;8.7062,-.9726,0;8.6966,.0402,0;-.0014,-1.009,0;.8682,.5035,0;7.8357,-1.4818,0;7.8213,.5337,0;.8704,-1.5127,0;2.6073,.5096,0;1.7408,.0045,0;6.9611,-.9837,0;6.9564,.0252,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;6.0859,.5202,0;5.223,-.9888,0;4.3475,.5248,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;-.4331,.2499,0;9.1411,-1.2193,0;9.1271,.2944,0;-.4346,-1.2586,0;.8667,1.0035,0;7.8386,-1.9818,0;7.8168,1.0337,0;.8715,-2.0127,0;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9082,0;
Duplicates	CHEMBL110203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110203.sdf