CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07857_p0 (7356)

Formula C₁₇H₁₆ClN₃

MW 297.79

InChIKey HWVGILTYGZFGLR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.521

PSA 54.7

MR 86.0011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.90236

PM7_Total_Energy_ev -3128.20654

PM7_Electronic_Energy_ev -22092.28332

PM7_Dipole_Debye 2.34788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 318.97

PM7_COSMO_Volue_cubic_ang 357.62

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.5961719935617382

OPENEYE_Name (2~{R})-2-(4-chlorophenyl)-2-[4-(1~{H}-pyrazol-4-yl)phenyl]ethanamine

SMILES c1cc(ccc1c2cn[nH]c2)C(c3ccc(cc3)Cl)CN

Canonical_SMILES NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1

InChI 1/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,9,10,11,13,14,12,15,17,21,20,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(20,21)/F:1,2,3,4,5,6,7,8,16,10,9,11,13,14,12,15,17,21,20,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;s13s14s16;d9;s10s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s20;s20;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-3.4254,-6.1749,0;-4.8277,-5.1533,0;-4.0173,-6.9874,0;-5.4196,-5.9657,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-3.8336,-5.262,0;-5.0174,-6.8869,0;-1.9949,-4.4364,0;-2.8031,-3.8476,0;.5008,1.5426,0;1.3133,.9518,0;-1.1867,-5.0253,0;-5.6063,-7.6951,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-2.9282,-6.2271,0;-5.0298,-4.6959,0;-3.8132,-7.4438,0;-5.9167,-5.9113,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.7005,-4.0323,0;-2.2893,-4.8405,0;-3.2073,-3.5531,0;1.789,1.1056,0;-.7296,-4.8225,0;-1.2396,-5.5225,0;

Duplicates DB07857_p0;DB07858_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.sdf

Formula	C₁₇H₁₆ClN₃
MW	297.79
InChIKey	HWVGILTYGZFGLR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.521
PSA	54.7
MR	86.0011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.90236
PM7_Total_Energy_ev	-3128.20654
PM7_Electronic_Energy_ev	-22092.28332
PM7_Dipole_Debye	2.34788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	318.97
PM7_COSMO_Volue_cubic_ang	357.62
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.5961719935617382
OPENEYE_Name	(2~{R})-2-(4-chlorophenyl)-2-[4-(1~{H}-pyrazol-4-yl)phenyl]ethanamine
SMILES	c1cc(ccc1c2cn[nH]c2)C(c3ccc(cc3)Cl)CN
Canonical_SMILES	NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1
InChI	1/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,9,10,11,13,14,12,15,17,21,20,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(20,21)/F:1,2,3,4,5,6,7,8,16,10,9,11,13,14,12,15,17,21,20,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;s13s14s16;d9;s10s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s20;s20;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-3.4254,-6.1749,0;-4.8277,-5.1533,0;-4.0173,-6.9874,0;-5.4196,-5.9657,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-3.8336,-5.262,0;-5.0174,-6.8869,0;-1.9949,-4.4364,0;-2.8031,-3.8476,0;.5008,1.5426,0;1.3133,.9518,0;-1.1867,-5.0253,0;-5.6063,-7.6951,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-2.9282,-6.2271,0;-5.0298,-4.6959,0;-3.8132,-7.4438,0;-5.9167,-5.9113,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.7005,-4.0323,0;-2.2893,-4.8405,0;-3.2073,-3.5531,0;1.789,1.1056,0;-.7296,-4.8225,0;-1.2396,-5.5225,0;
Duplicates	DB07857_p0;DB07858_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p0.sdf