CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17032_p7 (13278)

Formula C₁₆H₁₆Cl₂N

MW 293.22

InChIKey SVFXPTLYMIXFRX-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 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 3.7633

PSA 16.61

MR 82.4404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.15241

PM7_Total_Energy_ev -2894.36403

PM7_Electronic_Energy_ev -20451.64142

PM7_Dipole_Debye 20.54512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.998

PM7_LUMO_Energy_ev -4.126

PM7_COSMO_Area_square_ang 303.88

PM7_COSMO_Volue_cubic_ang 341.38

PM7_Electron_Affinity_ev 4.126

PM7_Ionization_Energy_ev 11.998

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -8.062

PM7_Electronigativity_ev 8.062

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 8.25658587398374

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

SMILES c1ccc2c(c1)C(CC2[NH2+]C)c3ccc(c(c3)Cl)Cl

Canonical_SMILES C[NH2+][C@@H]1C[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl

InChI 1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/fC16H16Cl2N/h19H/q+1

InChI_3D 1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/t13-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,13,8,9,10,14,11,12,15,18,19,17/F:m/rA:35cCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s8s9s13;s10s13;;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.2108,2.1861,0;5.0746,2.6899,0;5.0806,.6847,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;5.9459,2.1885,0;5.9533,1.1834,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;6.8097,2.6924,0;6.8201,.6847,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7774,2.4354,0;5.0732,3.1899,0;5.0799,.1847,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;1.3717,-4.2873,0;1.5252,-2.7137,0;2.4387,-3.1205,0;

Duplicates DB17032_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.sdf

Formula	C₁₆H₁₆Cl₂N
MW	293.22
InChIKey	SVFXPTLYMIXFRX-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	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	3.7633
PSA	16.61
MR	82.4404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.15241
PM7_Total_Energy_ev	-2894.36403
PM7_Electronic_Energy_ev	-20451.64142
PM7_Dipole_Debye	20.54512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.998
PM7_LUMO_Energy_ev	-4.126
PM7_COSMO_Area_square_ang	303.88
PM7_COSMO_Volue_cubic_ang	341.38
PM7_Electron_Affinity_ev	4.126
PM7_Ionization_Energy_ev	11.998
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-8.062
PM7_Electronigativity_ev	8.062
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	8.25658587398374
OPENEYE_Name	[(1~{R},3~{S})-3-(3,4-dichlorophenyl)indan-1-yl]-methyl-ammonium
SMILES	c1ccc2c(c1)C(CC2[NH2+]C)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	C[NH2+][C@@H]1C[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI	1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/fC16H16Cl2N/h19H/q+1
InChI_3D	1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/t13-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,13,8,9,10,14,11,12,15,18,19,17/F:m/rA:35cCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s8s9s13;s10s13;;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.2108,2.1861,0;5.0746,2.6899,0;5.0806,.6847,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;5.9459,2.1885,0;5.9533,1.1834,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;6.8097,2.6924,0;6.8201,.6847,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7774,2.4354,0;5.0732,3.1899,0;5.0799,.1847,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;1.3717,-4.2873,0;1.5252,-2.7137,0;2.4387,-3.1205,0;
Duplicates	DB17032_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p7.sdf