CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12248_s0_p0 (10001)

Formula C₁₂H₁₈ClNO

MW 227.73

InChIKey YREYLAVBNPACJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.1524

PSA 32.26

MR 64.4545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.65458

PM7_Total_Energy_ev -2465.54724

PM7_Electronic_Energy_ev -15868.09372

PM7_Dipole_Debye 2.57043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 263.35

PM7_COSMO_Volue_cubic_ang 292.23

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.541118857419511

OPENEYE_Name (1~{R})-2-(~{tert}-butylamino)-1-(2-chlorophenyl)ethanol

SMILES c1ccc(c(c1)C(CNC(C)(C)C)O)Cl

Canonical_SMILES O[C@H](c1ccccc1Cl)CNC(C)(C)C

InChI 1/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

InChI_3D 1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,15,13,14/E:(1,2,3)/rA:33cCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s10;s7s8s9;s10s12;s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4759,4.995,0;2.4729,3.998,0;4.4729,3.9921,0;2.6025,2.4976,0;1.735,2.0001,0;3.4729,3.995,0;3.47,2.995,0;2.2324,1.1326,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9759,4.9935,0;2.9759,4.9965,0;3.4774,5.495,0;2.4715,3.498,0;2.4744,4.498,0;1.9729,3.9994,0;4.4715,3.4921,0;4.4744,4.4921,0;4.9729,3.9906,0;2.3538,2.9313,0;2.8512,2.0638,0;1.4863,2.4339,0;3.9023,2.7438,0;2.7324,1.1312,0;

Duplicates DB12248_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.sdf

Formula	C₁₂H₁₈ClNO
MW	227.73
InChIKey	YREYLAVBNPACJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.1524
PSA	32.26
MR	64.4545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.65458
PM7_Total_Energy_ev	-2465.54724
PM7_Electronic_Energy_ev	-15868.09372
PM7_Dipole_Debye	2.57043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	263.35
PM7_COSMO_Volue_cubic_ang	292.23
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.541118857419511
OPENEYE_Name	(1~{R})-2-(~{tert}-butylamino)-1-(2-chlorophenyl)ethanol
SMILES	c1ccc(c(c1)C(CNC(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](c1ccccc1Cl)CNC(C)(C)C
InChI	1/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
InChI_3D	1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,15,13,14/E:(1,2,3)/rA:33cCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s10;s7s8s9;s10s12;s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4759,4.995,0;2.4729,3.998,0;4.4729,3.9921,0;2.6025,2.4976,0;1.735,2.0001,0;3.4729,3.995,0;3.47,2.995,0;2.2324,1.1326,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9759,4.9935,0;2.9759,4.9965,0;3.4774,5.495,0;2.4715,3.498,0;2.4744,4.498,0;1.9729,3.9994,0;4.4715,3.4921,0;4.4744,4.4921,0;4.9729,3.9906,0;2.3538,2.9313,0;2.8512,2.0638,0;1.4863,2.4339,0;3.9023,2.7438,0;2.7324,1.1312,0;
Duplicates	DB12248_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p0.sdf