CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08808_s0_p0 (8444)

Formula C₁₄H₂₂ClNO₂

MW 271.79

InChIKey HQIRNZOQPUAHHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

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 3.02

logP 3.1671

PSA 41.49

MR 75.7535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.66937

PM7_Total_Energy_ev -3060.46977

PM7_Electronic_Energy_ev -21719.11373

PM7_Dipole_Debye 3.92932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 303.96

PM7_COSMO_Volue_cubic_ang 350.49

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.248372898092766

OPENEYE_Name (2~{S})-1-(~{tert}-butylamino)-3-(2-chloro-5-methyl-phenoxy)propan-2-ol

SMILES c1cc(c(cc1C)OCC(CNC(C)(C)C)O)Cl

Canonical_SMILES O[C@H](COc1cc(C)ccc1Cl)CNC(C)(C)C

InChI 1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

InChI_3D 1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,11,12,4,13,6,5,14,18,15,16,17/E:(2,3,4)/rA:40cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11s12;s8s9s10;s11s14;s13;s5s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.0177,7.0052,0;1.3848,7.3672,0;.3797,5.6381,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;.8823,6.5027,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.2336,6.573,0;.269,7.4375,0;-.4146,7.2565,0;1.8171,7.1159,0;1.6361,7.7995,0;.9525,7.6185,0;.812,5.3869,0;-.0526,5.8894,0;.1284,5.2059,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1805,6.2488,0;2.9922,4.4295,0;

Duplicates DB08808_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.sdf

Formula	C₁₄H₂₂ClNO₂
MW	271.79
InChIKey	HQIRNZOQPUAHHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
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	3.02
logP	3.1671
PSA	41.49
MR	75.7535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.66937
PM7_Total_Energy_ev	-3060.46977
PM7_Electronic_Energy_ev	-21719.11373
PM7_Dipole_Debye	3.92932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	303.96
PM7_COSMO_Volue_cubic_ang	350.49
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.248372898092766
OPENEYE_Name	(2~{S})-1-(~{tert}-butylamino)-3-(2-chloro-5-methyl-phenoxy)propan-2-ol
SMILES	c1cc(c(cc1C)OCC(CNC(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](COc1cc(C)ccc1Cl)CNC(C)(C)C
InChI	1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
InChI_3D	1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,11,12,4,13,6,5,14,18,15,16,17/E:(2,3,4)/rA:40cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11s12;s8s9s10;s11s14;s13;s5s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.0177,7.0052,0;1.3848,7.3672,0;.3797,5.6381,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;.8823,6.5027,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.2336,6.573,0;.269,7.4375,0;-.4146,7.2565,0;1.8171,7.1159,0;1.6361,7.7995,0;.9525,7.6185,0;.812,5.3869,0;-.0526,5.8894,0;.1284,5.2059,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1805,6.2488,0;2.9922,4.4295,0;
Duplicates	DB08808_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p0.sdf