CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180535_s0_p7 (96351)

Formula C₉H₁₃ClN

MW 170.66

InChIKey IQHHOHJDIZRBGM-VTHOMMKGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 1.5129

PSA 27.64

MR 49.9971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.95814

PM7_Total_Energy_ev -1727.72781

PM7_Electronic_Energy_ev -9661.75057

PM7_Dipole_Debye 12.95399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.751

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 203.19

PM7_COSMO_Volue_cubic_ang 217.34

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 12.751

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -8.2705

PM7_Electronigativity_ev 8.2705

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 7.63320725923446

OPENEYE_Name [(1~{S})-2-(2-chlorophenyl)-1-methyl-ethyl]ammonium

SMILES c1ccc(c(c1)CC(C)[NH3+])Cl

Canonical_SMILES Clc1ccccc1C[C@@H]([NH3+])C

InChI 1/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/p+1/fC9H13ClN/h11H/q+1

InChI_3D 1S/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,11,10/F:m/rA:24cCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;

Duplicates ChEBI180535_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.sdf

Formula	C₉H₁₃ClN
MW	170.66
InChIKey	IQHHOHJDIZRBGM-VTHOMMKGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	1.5129
PSA	27.64
MR	49.9971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.95814
PM7_Total_Energy_ev	-1727.72781
PM7_Electronic_Energy_ev	-9661.75057
PM7_Dipole_Debye	12.95399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.751
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	203.19
PM7_COSMO_Volue_cubic_ang	217.34
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	12.751
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-8.2705
PM7_Electronigativity_ev	8.2705
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	7.63320725923446
OPENEYE_Name	[(1~{S})-2-(2-chlorophenyl)-1-methyl-ethyl]ammonium
SMILES	c1ccc(c(c1)CC(C)[NH3+])Cl
Canonical_SMILES	Clc1ccccc1C[C@@H]([NH3+])C
InChI	1/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/p+1/fC9H13ClN/h11H/q+1
InChI_3D	1S/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,11,10/F:m/rA:24cCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;
Duplicates	ChEBI180535_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p7.sdf