CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12305_p0 (10057)

Formula C₁₆H₁₅Cl₂N

MW 292.21

InChIKey SRPXSILJHWNFMK-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 1

Unbranched_Chain 1

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.01

logP 5.6192

PSA 26.02

MR 81.0884

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.20003

PM7_Total_Energy_ev -2887.69291

PM7_Electronic_Energy_ev -20454.42725

PM7_Dipole_Debye 3.6436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 293.14

PM7_COSMO_Volue_cubic_ang 336.53

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.8457692565304757

OPENEYE_Name (1~{R},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-amine

SMILES c1ccc2c(c1)C(CCC2N)c3ccc(c(c3)Cl)Cl

Canonical_SMILES N[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl

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

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/t11-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,18,19,17/rA:34cCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/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;/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;3.724,2.8547,0;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;2.2783,1.8942,0;3.5523,3.3243,0;4.2166,2.7686,0;

Duplicates DB12305_p0;DB14071_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.sdf

Formula	C₁₆H₁₅Cl₂N
MW	292.21
InChIKey	SRPXSILJHWNFMK-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	1
Unbranched_Chain	1
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.01
logP	5.6192
PSA	26.02
MR	81.0884
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.20003
PM7_Total_Energy_ev	-2887.69291
PM7_Electronic_Energy_ev	-20454.42725
PM7_Dipole_Debye	3.6436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	293.14
PM7_COSMO_Volue_cubic_ang	336.53
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.8457692565304757
OPENEYE_Name	(1~{R},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-amine
SMILES	c1ccc2c(c1)C(CCC2N)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	N[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
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
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/t11-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,18,19,17/rA:34cCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/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;/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;3.724,2.8547,0;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;2.2783,1.8942,0;3.5523,3.3243,0;4.2166,2.7686,0;
Duplicates	DB12305_p0;DB14071_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12305_p0.sdf