CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194607 (107780)

Formula C₁₃H₁₁NO

MW 197.24

InChIKey FUADXEJBHCKVBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.081

PSA 43.09

MR 60.7209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.4869

PM7_Total_Energy_ev -2226.1505

PM7_Electronic_Energy_ev -13134.32436

PM7_Dipole_Debye 4.48842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 232.93

PM7_COSMO_Volue_cubic_ang 244.07

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.692676863041289

OPENEYE_Name (3-aminophenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2cccc(c2)N

Canonical_SMILES Nc1cccc(c1)C(=O)c1ccccc1

InChI 1/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2

InChI_3D 1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;-1.7372,6.772,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-2.1705,7.0214,0;-1.3045,7.0227,0;

Duplicates ChEBI194607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.sdf

Formula	C₁₃H₁₁NO
MW	197.24
InChIKey	FUADXEJBHCKVBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.081
PSA	43.09
MR	60.7209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.4869
PM7_Total_Energy_ev	-2226.1505
PM7_Electronic_Energy_ev	-13134.32436
PM7_Dipole_Debye	4.48842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	232.93
PM7_COSMO_Volue_cubic_ang	244.07
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.692676863041289
OPENEYE_Name	(3-aminophenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)N
Canonical_SMILES	Nc1cccc(c1)C(=O)c1ccccc1
InChI	1/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2
InChI_3D	1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;-1.7372,6.772,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-2.1705,7.0214,0;-1.3045,7.0227,0;
Duplicates	ChEBI194607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194607.sdf