CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12305_p7 (10058)

Formula C₁₆H₁₆Cl₂N

MW 293.22

InChIKey SRPXSILJHWNFMK-QQRXCZMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.01

logP 4.2021

PSA 27.64

MR 82.3461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.72519

PM7_Total_Energy_ev -2894.65725

PM7_Electronic_Energy_ev -20795.55612

PM7_Dipole_Debye 20.91854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.936

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 295.04

PM7_COSMO_Volue_cubic_ang 338.78

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 11.936

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.987

PM7_Electronigativity_ev 7.987

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 8.077002912129654

OPENEYE_Name [(1~{R},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]ammonium

SMILES c1ccc2c(c1)C(CCC2[NH3+])c3ccc(c(c3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@@H]1CC[C@H](c2c1cccc2)[NH3+]

InChI 1/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/p+1/fC16H16Cl2N/h19H/q+1

InChI_3D 1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/p+1/t11-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,18,19,17/F:m/rA:35cCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8s9s13;s10s14;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7131,-1.6685,0;5.3588,-2.4321,0;3.3849,-2.785,0;3.7279,-1.8401,0;1.7371,0,0;1.7358,1.0057,0;5.0158,-3.377,0;4.0271,-3.5582,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;1.9555,2.276,0;5.6615,-4.1406,0;3.6859,-4.4982,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.8837,-1.1985,0;5.851,-2.3442,0;2.8923,-2.8708,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;1.5737,1.9531,0;1.6326,2.6578,0;2.3373,2.5988,0;

Duplicates DB12305_p7;DB14071_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.sdf

Formula	C₁₆H₁₆Cl₂N
MW	293.22
InChIKey	SRPXSILJHWNFMK-QQRXCZMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.01
logP	4.2021
PSA	27.64
MR	82.3461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.72519
PM7_Total_Energy_ev	-2894.65725
PM7_Electronic_Energy_ev	-20795.55612
PM7_Dipole_Debye	20.91854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.936
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	295.04
PM7_COSMO_Volue_cubic_ang	338.78
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	11.936
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.987
PM7_Electronigativity_ev	7.987
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	8.077002912129654
OPENEYE_Name	[(1~{R},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]ammonium
SMILES	c1ccc2c(c1)C(CCC2[NH3+])c3ccc(c(c3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@@H]1CC[C@H](c2c1cccc2)[NH3+]
InChI	1/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/p+1/fC16H16Cl2N/h19H/q+1
InChI_3D	1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/p+1/t11-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,18,19,17/F:m/rA:35cCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8s9s13;s10s14;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7131,-1.6685,0;5.3588,-2.4321,0;3.3849,-2.785,0;3.7279,-1.8401,0;1.7371,0,0;1.7358,1.0057,0;5.0158,-3.377,0;4.0271,-3.5582,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;1.9555,2.276,0;5.6615,-4.1406,0;3.6859,-4.4982,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.8837,-1.1985,0;5.851,-2.3442,0;2.8923,-2.8708,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;1.5737,1.9531,0;1.6326,2.6578,0;2.3373,2.5988,0;
Duplicates	DB12305_p7;DB14071_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p7.sdf