CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01782_t1 (2013)

Formula C₁₄H₈N₂O

MW 220.23

InChIKey WEGOYNAJDIJZBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.9214

PSA 42.85

MR 64.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.12655

PM7_Total_Energy_ev -2491.96401

PM7_Electronic_Energy_ev -15623.04454

PM7_Dipole_Debye 2.94797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 226.31

PM7_COSMO_Volue_cubic_ang 245.61

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.7035

PM7_Electronigativity_ev 5.7035

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.943497666383804

OPENEYE_Name (16~{S})-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13-heptaen-8-one

SMILES c1ccc2c(c1)c3nnc4cccc(c2=O)C43

Canonical_SMILES O=c1c2cccc3[C@H]2c(c2c1cccc2)nn3

InChI 1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,12H

InChI_3D 1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,12H/t12-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,11,10,12,8,13,14,16,15,17/rA:25cCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d6s8;d5s9;s7s8;s8s9;s10s11;d13;d12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:0,1.007,0;;5.223,.0004,0;.8691,1.5157,0;.8691,-.4983,0;4.3482,-.5018,0;5.2226,1.0098,0;3.4778,1.0036,0;1.7382,1.007,0;3.4786,-.0002,0;1.7395,0,0;4.3519,1.5015,0;2.6048,1.5144,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6063,-1.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;5.6558,-.25,0;.8691,2.0157,0;.8689,-.9983,0;4.3477,-1.0018,0;5.6544,1.2619,0;3.9102,.7525,0;

Duplicates DB01782_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.sdf

Formula	C₁₄H₈N₂O
MW	220.23
InChIKey	WEGOYNAJDIJZBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.9214
PSA	42.85
MR	64.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.12655
PM7_Total_Energy_ev	-2491.96401
PM7_Electronic_Energy_ev	-15623.04454
PM7_Dipole_Debye	2.94797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	226.31
PM7_COSMO_Volue_cubic_ang	245.61
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.7035
PM7_Electronigativity_ev	5.7035
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.943497666383804
OPENEYE_Name	(16~{S})-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13-heptaen-8-one
SMILES	c1ccc2c(c1)c3nnc4cccc(c2=O)C43
Canonical_SMILES	O=c1c2cccc3[C@H]2c(c2c1cccc2)nn3
InChI	1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,12H
InChI_3D	1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,12H/t12-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,11,10,12,8,13,14,16,15,17/rA:25cCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d6s8;d5s9;s7s8;s8s9;s10s11;d13;d12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:0,1.007,0;;5.223,.0004,0;.8691,1.5157,0;.8691,-.4983,0;4.3482,-.5018,0;5.2226,1.0098,0;3.4778,1.0036,0;1.7382,1.007,0;3.4786,-.0002,0;1.7395,0,0;4.3519,1.5015,0;2.6048,1.5144,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6063,-1.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;5.6558,-.25,0;.8691,2.0157,0;.8689,-.9983,0;4.3477,-1.0018,0;5.6544,1.2619,0;3.9102,.7525,0;
Duplicates	DB01782_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t1.sdf