CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182284 (97474)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey RETSEGNZNUBJRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.4886

PSA 46.01

MR 59.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.5876

PM7_Total_Energy_ev -2248.10107

PM7_Electronic_Energy_ev -12929.94513

PM7_Dipole_Debye 0.75103

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -2.01

PM7_COSMO_Area_square_ang 214.13

PM7_COSMO_Volue_cubic_ang 221.22

PM7_Electron_Affinity_ev 2.01

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 4.32864300618794

OPENEYE_Name phenazin-2-ol

SMILES c1ccc2c(c1)nc3ccc(cc3n2)O

Canonical_SMILES Oc1ccc2c(c1)nc1c(n2)cccc1

InChI 1/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H

InChI_3D 1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7s10;s6d7;s8d10;s9d11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.0821,2.0078,0;

Duplicates ChEBI182284

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	RETSEGNZNUBJRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.4886
PSA	46.01
MR	59.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.5876
PM7_Total_Energy_ev	-2248.10107
PM7_Electronic_Energy_ev	-12929.94513
PM7_Dipole_Debye	0.75103
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-2.01
PM7_COSMO_Area_square_ang	214.13
PM7_COSMO_Volue_cubic_ang	221.22
PM7_Electron_Affinity_ev	2.01
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	4.32864300618794
OPENEYE_Name	phenazin-2-ol
SMILES	c1ccc2c(c1)nc3ccc(cc3n2)O
Canonical_SMILES	Oc1ccc2c(c1)nc1c(n2)cccc1
InChI	1/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H
InChI_3D	1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7s10;s6d7;s8d10;s9d11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.0821,2.0078,0;
Duplicates	ChEBI182284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182284.sdf