CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4311 (1687)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey ZRWJIZYZTLTXJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.5965

PSA 47.56

MR 53.5192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.32649

PM7_Total_Energy_ev -2475.3141

PM7_Electronic_Energy_ev -14354.93193

PM7_Dipole_Debye 0.93348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 224.91

PM7_COSMO_Volue_cubic_ang 234.22

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.3217044870971884

OPENEYE_Name methyl 3-methoxy-2-(methylamino)benzoate

SMILES c1cc(c(c(c1)OC)NC)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1NC)OC

InChI 1/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3

InChI_3D 1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,6,5,7,11,12,13,14/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;;;s5s8;d7;s6s9;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;.8646,-1.5025,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.1673,1.7489,0;

Duplicates ChEBI4311

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	ZRWJIZYZTLTXJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.5965
PSA	47.56
MR	53.5192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.32649
PM7_Total_Energy_ev	-2475.3141
PM7_Electronic_Energy_ev	-14354.93193
PM7_Dipole_Debye	0.93348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	224.91
PM7_COSMO_Volue_cubic_ang	234.22
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.3217044870971884
OPENEYE_Name	methyl 3-methoxy-2-(methylamino)benzoate
SMILES	c1cc(c(c(c1)OC)NC)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1NC)OC
InChI	1/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3
InChI_3D	1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,6,5,7,11,12,13,14/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;;;s5s8;d7;s6s9;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;.8646,-1.5025,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.1673,1.7489,0;
Duplicates	ChEBI4311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4311.sdf