CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183679 (98464)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey OROBFLSZISKPSY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.6142

PSA 66.56

MR 52.0127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.88663

PM7_Total_Energy_ev -2230.28311

PM7_Electronic_Energy_ev -12633.07448

PM7_Dipole_Debye 2.4757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.97

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 208.13

PM7_COSMO_Volue_cubic_ang 219.89

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 7.97

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.185

PM7_Electronigativity_ev 4.185

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 2.31363606340819

OPENEYE_Name 5-amino-2-(dimethylamino)benzoic acid

SMILES c1cc(c(cc1N)C(=O)O)N(C)C

Canonical_SMILES Nc1ccc(c(c1)C(=O)O)N(C)C

InChI 1/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,1,2,3,5,4,6,7,10,11,12,13/E:(1,2)(12,13)/F:8,9,1,2,3,5,4,6,7,10,11,13,12/E:(1,2)/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s5;s6s8s9;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;3.2502,1.8707,0;2.3886,3.3732,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;2.8223,3.6219,0;

Duplicates ChEBI183679

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	OROBFLSZISKPSY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.6142
PSA	66.56
MR	52.0127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.88663
PM7_Total_Energy_ev	-2230.28311
PM7_Electronic_Energy_ev	-12633.07448
PM7_Dipole_Debye	2.4757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.97
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	208.13
PM7_COSMO_Volue_cubic_ang	219.89
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	7.97
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.185
PM7_Electronigativity_ev	4.185
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	2.31363606340819
OPENEYE_Name	5-amino-2-(dimethylamino)benzoic acid
SMILES	c1cc(c(cc1N)C(=O)O)N(C)C
Canonical_SMILES	Nc1ccc(c(c1)C(=O)O)N(C)C
InChI	1/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,1,2,3,5,4,6,7,10,11,12,13/E:(1,2)(12,13)/F:8,9,1,2,3,5,4,6,7,10,11,13,12/E:(1,2)/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s5;s6s8s9;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;3.2502,1.8707,0;2.3886,3.3732,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;2.8223,3.6219,0;
Duplicates	ChEBI183679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183679.sdf