CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00750_s0_p0 (842)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey MVFGUOIZUNYYSO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.7855

PSA 41.13

MR 67.7504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.09208

PM7_Total_Energy_ev -2534.86606

PM7_Electronic_Energy_ev -17072.86957

PM7_Dipole_Debye 5.41071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 276.54

PM7_COSMO_Volue_cubic_ang 298.28

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.091596916920302

OPENEYE_Name (2~{S})-~{N}-(o-tolyl)-2-(propylamino)propanamide

SMILES c1ccc(c(c1)C)NC(=O)C(C)NCCC

Canonical_SMILES CCCN[C@H](C(=O)Nc1ccccc1C)C

InChI 1/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:9,8,10,11,1,2,3,4,12,5,13,6,7,15,14,16/F:m/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s9;s11;s7s10;s6s7;s12s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;1.634,7.1085,0;-1.866,4.5104,0;1.134,6.2425,0;.634,5.3764,0;-.866,4.5104,0;0,3.0104,0;.134,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.201,7.3585,0;1.884,7.5415,0;2.067,6.8585,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;.701,6.4925,0;1.567,5.9925,0;.201,5.6264,0;1.067,5.1264,0;-.866,5.0104,0;.433,3.2604,0;.384,4.0774,0;

Duplicates DB00750_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	MVFGUOIZUNYYSO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.7855
PSA	41.13
MR	67.7504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.09208
PM7_Total_Energy_ev	-2534.86606
PM7_Electronic_Energy_ev	-17072.86957
PM7_Dipole_Debye	5.41071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	276.54
PM7_COSMO_Volue_cubic_ang	298.28
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.091596916920302
OPENEYE_Name	(2~{S})-~{N}-(o-tolyl)-2-(propylamino)propanamide
SMILES	c1ccc(c(c1)C)NC(=O)C(C)NCCC
Canonical_SMILES	CCCN[C@H](C(=O)Nc1ccccc1C)C
InChI	1/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:9,8,10,11,1,2,3,4,12,5,13,6,7,15,14,16/F:m/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s9;s11;s7s10;s6s7;s12s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;1.634,7.1085,0;-1.866,4.5104,0;1.134,6.2425,0;.634,5.3764,0;-.866,4.5104,0;0,3.0104,0;.134,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.201,7.3585,0;1.884,7.5415,0;2.067,6.8585,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;.701,6.4925,0;1.567,5.9925,0;.201,5.6264,0;1.067,5.1264,0;-.866,5.0104,0;.433,3.2604,0;.384,4.0774,0;
Duplicates	DB00750_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p0.sdf