CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193871_p0 (2536427)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey MVMBHROGUUNWGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.9495

PSA 52.32

MR 50.4214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.9293

PM7_Total_Energy_ev -2180.57103

PM7_Electronic_Energy_ev -11901.86089

PM7_Dipole_Debye 1.55424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 226.32

PM7_COSMO_Volue_cubic_ang 225.73

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 2.3027981320314157

OPENEYE_Name p-tolyl 3-aminopropanoate

SMILES c1cc(ccc1C)OC(=O)CCN

Canonical_SMILES NCCC(=O)Oc1ccc(cc1)C

InChI 1/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3

InChI_3D 1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,6.7604,0;-.433,6.7604,0;

Duplicates CHEMBL5193871_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	MVMBHROGUUNWGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.9495
PSA	52.32
MR	50.4214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.9293
PM7_Total_Energy_ev	-2180.57103
PM7_Electronic_Energy_ev	-11901.86089
PM7_Dipole_Debye	1.55424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	226.32
PM7_COSMO_Volue_cubic_ang	225.73
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	2.3027981320314157
OPENEYE_Name	p-tolyl 3-aminopropanoate
SMILES	c1cc(ccc1C)OC(=O)CCN
Canonical_SMILES	NCCC(=O)Oc1ccc(cc1)C
InChI	1/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3
InChI_3D	1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,6.7604,0;-.433,6.7604,0;
Duplicates	CHEMBL5193871_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p0.sdf