CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193540 (2536043)

Formula C₁₄H₁₀N₂O

MW 222.25

InChIKey MCCDRGFWRNSTCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.281

PSA 26.41

MR 68.402

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.75604

PM7_Total_Energy_ev -2520.91804

PM7_Electronic_Energy_ev -16337.57886

PM7_Dipole_Debye 5.03251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 232.7

PM7_COSMO_Volue_cubic_ang 251.87

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 2.5693489597406107

OPENEYE_Name 1,5-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,7,9(16),10,12,14-hexaen-2-one

SMILES c1ccc2c(c1)c3c4n2c(=O)ccn4CC=C3

Canonical_SMILES O=c1ccn2c3n1c1ccccc1c3C=CC2

InChI 1/C14H10N2O/c17-13-7-9-15-8-3-5-11-10-4-1-2-6-12(10)16(13)14(11)15/h1-7,9H,8H2

InChI_3D 1S/C14H10N2O/c17-13-7-9-15-8-3-5-11-10-4-1-2-6-12(10)16(13)14(11)15/h1-7,9H,8H2

AuxInfo 1/0/N:1,2,11,3,9,4,10,14,12,5,6,7,13,8,16,15,17/rA:27nCCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s10;s11;s7s8s13;s8s12s14;d13;s1;s2;s3;s4;s9;s10;s11;s12;s14;s14;/rC:;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;1.7439,0,0;2.6097,.5097,0;1.7439,-1.0092,0;3.4837,-.0038,0;2.6126,1.5205,0;5.2191,-1.0129,0;3.497,2.0198,0;5.2212,-.0073,0;4.3466,-1.511,0;4.3709,1.5064,0;3.4816,-1.0092,0;4.3507,.5,0;4.3431,-2.511,0;-.4327,.2506,0;-.4333,-1.2587,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;5.6512,-1.2644,0;3.5013,2.5198,0;5.655,.2414,0;4.5474,1.9742,0;4.8619,1.4118,0;

Duplicates CHEMBL5193540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.sdf

Formula	C₁₄H₁₀N₂O
MW	222.25
InChIKey	MCCDRGFWRNSTCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.281
PSA	26.41
MR	68.402
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.75604
PM7_Total_Energy_ev	-2520.91804
PM7_Electronic_Energy_ev	-16337.57886
PM7_Dipole_Debye	5.03251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	232.7
PM7_COSMO_Volue_cubic_ang	251.87
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	2.5693489597406107
OPENEYE_Name	1,5-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,7,9(16),10,12,14-hexaen-2-one
SMILES	c1ccc2c(c1)c3c4n2c(=O)ccn4CC=C3
Canonical_SMILES	O=c1ccn2c3n1c1ccccc1c3C=CC2
InChI	1/C14H10N2O/c17-13-7-9-15-8-3-5-11-10-4-1-2-6-12(10)16(13)14(11)15/h1-7,9H,8H2
InChI_3D	1S/C14H10N2O/c17-13-7-9-15-8-3-5-11-10-4-1-2-6-12(10)16(13)14(11)15/h1-7,9H,8H2
AuxInfo	1/0/N:1,2,11,3,9,4,10,14,12,5,6,7,13,8,16,15,17/rA:27nCCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s10;s11;s7s8s13;s8s12s14;d13;s1;s2;s3;s4;s9;s10;s11;s12;s14;s14;/rC:;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;1.7439,0,0;2.6097,.5097,0;1.7439,-1.0092,0;3.4837,-.0038,0;2.6126,1.5205,0;5.2191,-1.0129,0;3.497,2.0198,0;5.2212,-.0073,0;4.3466,-1.511,0;4.3709,1.5064,0;3.4816,-1.0092,0;4.3507,.5,0;4.3431,-2.511,0;-.4327,.2506,0;-.4333,-1.2587,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;5.6512,-1.2644,0;3.5013,2.5198,0;5.655,.2414,0;4.5474,1.9742,0;4.8619,1.4118,0;
Duplicates	CHEMBL5193540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193540.sdf