CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12248_s0_p7 (10002)

Formula C₁₂H₁₉ClNO

MW 228.74

InChIKey YREYLAVBNPACJM-MIOHZFKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.7353

PSA 36.84

MR 65.7122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.14996

PM7_Total_Energy_ev -2473.17444

PM7_Electronic_Energy_ev -16259.21284

PM7_Dipole_Debye 7.80857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.754

PM7_LUMO_Energy_ev -3.616

PM7_COSMO_Area_square_ang 264

PM7_COSMO_Volue_cubic_ang 291.67

PM7_Electron_Affinity_ev 3.616

PM7_Ionization_Energy_ev 12.754

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -8.185

PM7_Electronigativity_ev 8.185

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 7.331388159334646

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-(2-chlorophenyl)-2-hydroxy-ethyl]ammonium

SMILES c1ccc(c(c1)C(C[NH2+]C(C)(C)C)O)Cl

Canonical_SMILES O[C@H](c1ccccc1Cl)C[NH2+]C(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/p+1/fC12H19ClNO/h14H/q+1

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/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,5,6,11,12,15,13,14/E:(1,2,3)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.205,3.9899,0;4.8349,2.625,0;3.84,4.36,0;2.6025,2.4976,0;1.735,2.0001,0;4.3375,3.4925,0;3.47,2.995,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;5.2687,2.8737,0;4.4012,2.3763,0;5.0837,2.1912,0;3.4063,4.1112,0;4.2738,4.6087,0;3.5913,4.7937,0;2.3538,2.9313,0;2.8512,2.0638,0;1.9837,1.5664,0;3.2213,3.4288,0;1.4888,3.2999,0;3.7187,2.5613,0;

Duplicates DB12248_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.sdf

Formula	C₁₂H₁₉ClNO
MW	228.74
InChIKey	YREYLAVBNPACJM-MIOHZFKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.7353
PSA	36.84
MR	65.7122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.14996
PM7_Total_Energy_ev	-2473.17444
PM7_Electronic_Energy_ev	-16259.21284
PM7_Dipole_Debye	7.80857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.754
PM7_LUMO_Energy_ev	-3.616
PM7_COSMO_Area_square_ang	264
PM7_COSMO_Volue_cubic_ang	291.67
PM7_Electron_Affinity_ev	3.616
PM7_Ionization_Energy_ev	12.754
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-8.185
PM7_Electronigativity_ev	8.185
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	7.331388159334646
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-(2-chlorophenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1ccc(c(c1)C(C[NH2+]C(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](c1ccccc1Cl)C[NH2+]C(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/p+1/fC12H19ClNO/h14H/q+1
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/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,5,6,11,12,15,13,14/E:(1,2,3)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.205,3.9899,0;4.8349,2.625,0;3.84,4.36,0;2.6025,2.4976,0;1.735,2.0001,0;4.3375,3.4925,0;3.47,2.995,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;5.2687,2.8737,0;4.4012,2.3763,0;5.0837,2.1912,0;3.4063,4.1112,0;4.2738,4.6087,0;3.5913,4.7937,0;2.3538,2.9313,0;2.8512,2.0638,0;1.9837,1.5664,0;3.2213,3.4288,0;1.4888,3.2999,0;3.7187,2.5613,0;
Duplicates	DB12248_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12248_s0_p7.sdf