CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34875 (11314)

Formula C₁₂H₁₀N₂O

MW 198.22

InChIKey UBUCNCOMADRQHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.5061

PSA 32.67

MR 60.818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.65307

PM7_Total_Energy_ev -2273.85905

PM7_Electronic_Energy_ev -13384.14086

PM7_Dipole_Debye 2.96176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 228.42

PM7_COSMO_Volue_cubic_ang 240.66

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.8201477995110023

OPENEYE_Name ~{N},~{N}-diphenylnitrous amide

SMILES c1ccc(cc1)N(c2ccccc2)N=O

Canonical_SMILES O=NN(c1ccccc1)c1ccccc1

InChI 1/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:25nCCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;.866,4.2604,0;0,3.7604,0;.866,5.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;

Duplicates ChEBI34875

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.sdf

Formula	C₁₂H₁₀N₂O
MW	198.22
InChIKey	UBUCNCOMADRQHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.5061
PSA	32.67
MR	60.818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.65307
PM7_Total_Energy_ev	-2273.85905
PM7_Electronic_Energy_ev	-13384.14086
PM7_Dipole_Debye	2.96176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	228.42
PM7_COSMO_Volue_cubic_ang	240.66
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.8201477995110023
OPENEYE_Name	~{N},~{N}-diphenylnitrous amide
SMILES	c1ccc(cc1)N(c2ccccc2)N=O
Canonical_SMILES	O=NN(c1ccccc1)c1ccccc1
InChI	1/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:25nCCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;.866,4.2604,0;0,3.7604,0;.866,5.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;
Duplicates	ChEBI34875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34875.sdf