CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183681 (98465)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey ZPJHHBPBCFRECW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.1414

PSA 64.35

MR 56.2386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.15105

PM7_Total_Energy_ev -2380.35682

PM7_Electronic_Energy_ev -13673.99621

PM7_Dipole_Debye 4.12798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 236.65

PM7_COSMO_Volue_cubic_ang 238.67

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 2.072757580624438

OPENEYE_Name ethyl 3-amino-4-(methylamino)benzoate

SMILES c1cc(c(cc1C(=O)OCC)N)NC

Canonical_SMILES CCOC(=O)c1ccc(c(c1)N)NC

InChI 1/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3

InChI_3D 1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,6,5,7,11,12,13,14/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s6;s5s9;d7;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;-2.3886,3.3732,0;3.25,1.119,0;0,3.0104,0;-2.3856,2.3732,0;2.3803,-1.3797,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.75,1.1198,0;3.75,1.1183,0;-.433,3.2604,0;.433,3.2604,0;-2.8179,2.1219,0;

Duplicates ChEBI183681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	ZPJHHBPBCFRECW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.1414
PSA	64.35
MR	56.2386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.15105
PM7_Total_Energy_ev	-2380.35682
PM7_Electronic_Energy_ev	-13673.99621
PM7_Dipole_Debye	4.12798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	236.65
PM7_COSMO_Volue_cubic_ang	238.67
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	2.072757580624438
OPENEYE_Name	ethyl 3-amino-4-(methylamino)benzoate
SMILES	c1cc(c(cc1C(=O)OCC)N)NC
Canonical_SMILES	CCOC(=O)c1ccc(c(c1)N)NC
InChI	1/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
InChI_3D	1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,6,5,7,11,12,13,14/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s6;s5s9;d7;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;-2.3886,3.3732,0;3.25,1.119,0;0,3.0104,0;-2.3856,2.3732,0;2.3803,-1.3797,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.75,1.1198,0;3.75,1.1183,0;-.433,3.2604,0;.433,3.2604,0;-2.8179,2.1219,0;
Duplicates	ChEBI183681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183681.sdf