CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05964_p0 (5608)

Formula C₁₁H₁₁Cl₂N

MW 228.12

InChIKey BSMNRYCSBFHEMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.1831

PSA 12.03

MR 63.0277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.89708

PM7_Total_Energy_ev -2218.37928

PM7_Electronic_Energy_ev -13070.7211

PM7_Dipole_Debye 3.60311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 236.46

PM7_COSMO_Volue_cubic_ang 257.3

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.9703514605864645

OPENEYE_Name (1~{R},5~{S})-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

SMILES c1cc(c(cc1C23CC2CNC3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@@]12CNC[C@H]2C1

InChI 1/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2

InChI_3D 1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1

AuxInfo 1/0/N:1,2,3,7,8,9,4,10,5,6,11,13,14,12/rA:25cCCCCCCCCCCCNClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7s8;s4s7s9s10;s8s9;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s12;/rC:3.245,-2.2048,0;3.6557,-3.1166,0;1.6609,-2.9128,0;2.2506,-2.0987,0;3.0659,-3.9306,0;2.0656,-3.8329,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.4766,-4.8424,0;1.4789,-4.6427,0;3.5383,-1.7999,0;4.1531,-3.1675,0;1.1637,-2.8598,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.5,0,0;

Duplicates DB05964_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.sdf

Formula	C₁₁H₁₁Cl₂N
MW	228.12
InChIKey	BSMNRYCSBFHEMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.1831
PSA	12.03
MR	63.0277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.89708
PM7_Total_Energy_ev	-2218.37928
PM7_Electronic_Energy_ev	-13070.7211
PM7_Dipole_Debye	3.60311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	236.46
PM7_COSMO_Volue_cubic_ang	257.3
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.9703514605864645
OPENEYE_Name	(1~{R},5~{S})-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILES	c1cc(c(cc1C23CC2CNC3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@@]12CNC[C@H]2C1
InChI	1/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
InChI_3D	1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1
AuxInfo	1/0/N:1,2,3,7,8,9,4,10,5,6,11,13,14,12/rA:25cCCCCCCCCCCCNClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7s8;s4s7s9s10;s8s9;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s12;/rC:3.245,-2.2048,0;3.6557,-3.1166,0;1.6609,-2.9128,0;2.2506,-2.0987,0;3.0659,-3.9306,0;2.0656,-3.8329,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.4766,-4.8424,0;1.4789,-4.6427,0;3.5383,-1.7999,0;4.1531,-3.1675,0;1.1637,-2.8598,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.5,0,0;
Duplicates	DB05964_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05964_p0.sdf