CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15339_s0_p0 (12396)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey LPLLVINFLBSFRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.8681

PSA 29.1

MR 49.0522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.8709

PM7_Total_Energy_ev -1884.60924

PM7_Electronic_Energy_ev -10592.75645

PM7_Dipole_Debye 4.45549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 207

PM7_COSMO_Volue_cubic_ang 216.26

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.695291578452129

OPENEYE_Name (2~{S})-2-(methylamino)-1-phenyl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)NC

Canonical_SMILES CN[C@H](C(=O)c1ccccc1)C

InChI 1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3

InChI_3D 1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,6,7,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s7s8;s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.366,4.3764,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-3.0311,3.2604,0;-1.116,3.0774,0;-1.7321,4.5104,0;

Duplicates DB15339_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	LPLLVINFLBSFRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.8681
PSA	29.1
MR	49.0522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.8709
PM7_Total_Energy_ev	-1884.60924
PM7_Electronic_Energy_ev	-10592.75645
PM7_Dipole_Debye	4.45549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	207
PM7_COSMO_Volue_cubic_ang	216.26
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.695291578452129
OPENEYE_Name	(2~{S})-2-(methylamino)-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)c1ccccc1)C
InChI	1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
InChI_3D	1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,6,7,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s7s8;s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.366,4.3764,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-3.0311,3.2604,0;-1.116,3.0774,0;-1.7321,4.5104,0;
Duplicates	DB15339_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15339_s0_p0.sdf