CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29010 (8549)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey WPDDFIBFWKUENN-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.9282

PSA 66.48

MR 60.3284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.27185

PM7_Total_Energy_ev -2398.85362

PM7_Electronic_Energy_ev -14163.01495

PM7_Dipole_Debye 3.06675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 224.67

PM7_COSMO_Volue_cubic_ang 240.09

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.244404525250031

OPENEYE_Name 3-(2-aminophenyl)benzene-1,2-diol

SMILES c1ccc(c(c1)c2cccc(c2O)O)N

Canonical_SMILES Nc1ccccc1c1cccc(c1O)O

InChI 1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2

InChI_3D 1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d7;d9s11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;/rC:;-.8675,.4975,0;3.2531,3.8759,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,3.3784,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;4.1206,2.3732,0;3.2531,1.8655,0;0,3.0104,0;4.9881,1.8758,0;3.2531,.8655,0;0,-.5,0;-1.3001,.2469,0;3.2531,4.3759,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5533,3.6291,0;-.433,3.2604,0;.433,3.2604,0;4.9896,1.3758,0;3.6861,.6155,0;

Duplicates ChEBI29010

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	WPDDFIBFWKUENN-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.9282
PSA	66.48
MR	60.3284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.27185
PM7_Total_Energy_ev	-2398.85362
PM7_Electronic_Energy_ev	-14163.01495
PM7_Dipole_Debye	3.06675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	224.67
PM7_COSMO_Volue_cubic_ang	240.09
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.244404525250031
OPENEYE_Name	3-(2-aminophenyl)benzene-1,2-diol
SMILES	c1ccc(c(c1)c2cccc(c2O)O)N
Canonical_SMILES	Nc1ccccc1c1cccc(c1O)O
InChI	1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2
InChI_3D	1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d7;d9s11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;/rC:;-.8675,.4975,0;3.2531,3.8759,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,3.3784,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;4.1206,2.3732,0;3.2531,1.8655,0;0,3.0104,0;4.9881,1.8758,0;3.2531,.8655,0;0,-.5,0;-1.3001,.2469,0;3.2531,4.3759,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5533,3.6291,0;-.433,3.2604,0;.433,3.2604,0;4.9896,1.3758,0;3.6861,.6155,0;
Duplicates	ChEBI29010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29010.sdf