CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179574_s0 (95545)

Formula C₁₂H₁₀NO

MW 184.22

InChIKey VXMSLBIVOZCDSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.2277

PSA 32.26

MR 57.1062

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.78289

PM7_Total_Energy_ev -2089.13731

PM7_Electronic_Energy_ev -11530.15456

PM7_Dipole_Debye 12.85606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.594

PM7_LUMO_Energy_ev 2.956

PM7_COSMO_Area_square_ang 221.6

PM7_COSMO_Volue_cubic_ang 226.97

PM7_Electron_Affinity_ev -2.956

PM7_Ionization_Energy_ev 2.594

PM7_Energy_Gap_ev 5.55

PM7_Global_Hardness_ev 2.775

PM7_Global_Softness_ev 0.36036036036036034

PM7_Chemical_Potential_ev 0.181

PM7_Electronigativity_ev -0.181

PM7_Back_Donation_Energy_ev -0.69375

PM7_Electrophilicity_ev 0.005902882882882883

OPENEYE_Name ~{N}-oxido-4-phenyl-aniline

SMILES c1ccc(cc1)c2ccc(cc2)N[O-]

Canonical_SMILES ONc1ccc(cc1)c1ccccc1

InChI 1/C12H10NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H/q-1

InChI_3D 1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/CRV:14-1/rA:24nCCCCCCCCCCCCNO-HHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;

Duplicates ChEBI179574_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.sdf

Formula	C₁₂H₁₀NO
MW	184.22
InChIKey	VXMSLBIVOZCDSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.2277
PSA	32.26
MR	57.1062
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.78289
PM7_Total_Energy_ev	-2089.13731
PM7_Electronic_Energy_ev	-11530.15456
PM7_Dipole_Debye	12.85606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.594
PM7_LUMO_Energy_ev	2.956
PM7_COSMO_Area_square_ang	221.6
PM7_COSMO_Volue_cubic_ang	226.97
PM7_Electron_Affinity_ev	-2.956
PM7_Ionization_Energy_ev	2.594
PM7_Energy_Gap_ev	5.55
PM7_Global_Hardness_ev	2.775
PM7_Global_Softness_ev	0.36036036036036034
PM7_Chemical_Potential_ev	0.181
PM7_Electronigativity_ev	-0.181
PM7_Back_Donation_Energy_ev	-0.69375
PM7_Electrophilicity_ev	0.005902882882882883
OPENEYE_Name	~{N}-oxido-4-phenyl-aniline
SMILES	c1ccc(cc1)c2ccc(cc2)N[O-]
Canonical_SMILES	ONc1ccc(cc1)c1ccccc1
InChI	1/C12H10NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H/q-1
InChI_3D	1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/CRV:14-1/rA:24nCCCCCCCCCCCCNO-HHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;
Duplicates	ChEBI179574_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179574_s0.sdf