CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188941 (103220)

Formula C₁₂H₁₁NO

MW 185.23

InChIKey NDACNGSDAFKTGE-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.2088

PSA 32.26

MR 58.0087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.49816

PM7_Total_Energy_ev -2103.42227

PM7_Electronic_Energy_ev -11972.42883

PM7_Dipole_Debye 1.87094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 222.37

PM7_COSMO_Volue_cubic_ang 228.66

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.219956206390011

OPENEYE_Name 3-anilinophenol

SMILES c1ccc(cc1)Nc2cccc(c2)O

Canonical_SMILES Oc1cccc(c1)Nc1ccccc1

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

InChI_3D 1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/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)(5,6)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;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;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;.433,4.0104,0;-2.1705,7.0214,0;

Duplicates ChEBI188941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.sdf

Formula	C₁₂H₁₁NO
MW	185.23
InChIKey	NDACNGSDAFKTGE-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.2088
PSA	32.26
MR	58.0087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.49816
PM7_Total_Energy_ev	-2103.42227
PM7_Electronic_Energy_ev	-11972.42883
PM7_Dipole_Debye	1.87094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	222.37
PM7_COSMO_Volue_cubic_ang	228.66
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.219956206390011
OPENEYE_Name	3-anilinophenol
SMILES	c1ccc(cc1)Nc2cccc(c2)O
Canonical_SMILES	Oc1cccc(c1)Nc1ccccc1
InChI	1/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H
InChI_3D	1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/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)(5,6)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;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;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;.433,4.0104,0;-2.1705,7.0214,0;
Duplicates	ChEBI188941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188941.sdf