CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17032_p0 (13277)

Formula C₁₆H₁₅Cl₂N

MW 292.21

InChIKey SVFXPTLYMIXFRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.01

logP 5.1804

PSA 12.03

MR 81.1827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.67896

PM7_Total_Energy_ev -2887.35397

PM7_Electronic_Energy_ev -20102.2085

PM7_Dipole_Debye 3.25214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 302.19

PM7_COSMO_Volue_cubic_ang 338.17

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.786519837587007

OPENEYE_Name (1~{R},3~{S})-3-(3,4-dichlorophenyl)-~{N}-methyl-indan-1-amine

SMILES c1ccc2c(c1)C(CC2NC)c3ccc(c(c3)Cl)Cl

Canonical_SMILES CN[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

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/t13-,16+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,13,8,9,10,14,11,12,15,18,19,17/rA:34cCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/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;/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;3.5598,-2.8184,0;3.5598,-1.8184,0;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;2.4904,-1.7752,0;3.0598,-2.8184,0;4.0598,-2.8184,0;3.5598,-3.3184,0;3.9928,-1.5684,0;

Duplicates DB17032_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.sdf

Formula	C₁₆H₁₅Cl₂N
MW	292.21
InChIKey	SVFXPTLYMIXFRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.01
logP	5.1804
PSA	12.03
MR	81.1827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.67896
PM7_Total_Energy_ev	-2887.35397
PM7_Electronic_Energy_ev	-20102.2085
PM7_Dipole_Debye	3.25214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	302.19
PM7_COSMO_Volue_cubic_ang	338.17
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.786519837587007
OPENEYE_Name	(1~{R},3~{S})-3-(3,4-dichlorophenyl)-~{N}-methyl-indan-1-amine
SMILES	c1ccc2c(c1)C(CC2NC)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	CN[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
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/t13-,16+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,13,8,9,10,14,11,12,15,18,19,17/rA:34cCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/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;/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;3.5598,-2.8184,0;3.5598,-1.8184,0;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;2.4904,-1.7752,0;3.0598,-2.8184,0;4.0598,-2.8184,0;3.5598,-3.3184,0;3.9928,-1.5684,0;
Duplicates	DB17032_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17032_p0.sdf