CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180535_s0_p0 (96350)

Formula C₉H₁₂ClN

MW 169.65

InChIKey IQHHOHJDIZRBGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.93

PSA 26.02

MR 48.7394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.50578

PM7_Total_Energy_ev -1720.75579

PM7_Electronic_Energy_ev -9413.96598

PM7_Dipole_Debye 3.13174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 200.11

PM7_COSMO_Volue_cubic_ang 214.92

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.5809167027847004

OPENEYE_Name (2~{S})-1-(2-chlorophenyl)propan-2-amine

SMILES c1ccc(c(c1)CC(C)N)Cl

Canonical_SMILES C[C@@H](Cc1ccccc1Cl)N

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,11,10/rA:23cCCCCCCCCCNClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;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;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;

Duplicates ChEBI180535_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.sdf

Formula	C₉H₁₂ClN
MW	169.65
InChIKey	IQHHOHJDIZRBGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.93
PSA	26.02
MR	48.7394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.50578
PM7_Total_Energy_ev	-1720.75579
PM7_Electronic_Energy_ev	-9413.96598
PM7_Dipole_Debye	3.13174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	200.11
PM7_COSMO_Volue_cubic_ang	214.92
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.5809167027847004
OPENEYE_Name	(2~{S})-1-(2-chlorophenyl)propan-2-amine
SMILES	c1ccc(c(c1)CC(C)N)Cl
Canonical_SMILES	C[C@@H](Cc1ccccc1Cl)N
InChI	1/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3
InChI_3D	1S/C9H12ClN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,11,10/rA:23cCCCCCCCCCNClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;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;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;
Duplicates	ChEBI180535_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180535_s0_p0.sdf