CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35435 (11535)

Formula C₁₂H₁₁NO

MW 185.23

InChIKey LQZZZAFQKXTFKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.2226

PSA 46.25

MR 58.3054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.09833

PM7_Total_Energy_ev -2103.70334

PM7_Electronic_Energy_ev -11833.88668

PM7_Dipole_Debye 2.72593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 221.94

PM7_COSMO_Volue_cubic_ang 229.61

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.0885

PM7_Electronigativity_ev 4.0885

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.012258607198748

OPENEYE_Name 4-(4-aminophenyl)phenol

SMILES c1cc(ccc1c2ccc(cc2)O)N

Canonical_SMILES Nc1ccc(cc1)c1ccc(cc1)O

InChI 1/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2

InChI_3D 1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;.433,3.2604,0;.433,-4.2604,0;

Duplicates ChEBI35435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.sdf

Formula	C₁₂H₁₁NO
MW	185.23
InChIKey	LQZZZAFQKXTFKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.2226
PSA	46.25
MR	58.3054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.09833
PM7_Total_Energy_ev	-2103.70334
PM7_Electronic_Energy_ev	-11833.88668
PM7_Dipole_Debye	2.72593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	221.94
PM7_COSMO_Volue_cubic_ang	229.61
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.0885
PM7_Electronigativity_ev	4.0885
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.012258607198748
OPENEYE_Name	4-(4-aminophenyl)phenol
SMILES	c1cc(ccc1c2ccc(cc2)O)N
Canonical_SMILES	Nc1ccc(cc1)c1ccc(cc1)O
InChI	1/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2
InChI_3D	1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;.433,3.2604,0;.433,-4.2604,0;
Duplicates	ChEBI35435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35435.sdf