CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09197_p0 (8848)

Formula C₁₆H₂₁ClN₄

MW 304.82

InChIKey DOTIMEKVTCOGED-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.7391

PSA 35.16

MR 94.1177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.19056

PM7_Total_Energy_ev -3259.18707

PM7_Electronic_Energy_ev -23464.82238

PM7_Dipole_Debye 5.93537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 342.4

PM7_COSMO_Volue_cubic_ang 371.91

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.038406201036519

OPENEYE_Name 1-(3-chlorophenyl)-4-[2-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]piperazine

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)CCc3cc([nH]n3)C

Canonical_SMILES Clc1cccc(c1)N1CCN(CC1)CCc1n[nH]c(c1)C

InChI 1/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)

AuxInfo 1/1/N:14,1,3,2,15,16,12,13,10,11,5,4,9,7,8,6,21,18,17,20,19/E:(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;;s10;s11;s9;s8;s15;d8;s9s17;s6s10s11;s12s13s16;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-1.4679,2.7019,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.8826,3.5126,0;-2.4205,3.0109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2286,2.4219,0;.8674,3.5126,0;.8674,2.5126,0;-1.4682,4.3237,0;-2.4233,4.0125,0;.8674,-.4976,0;.8674,1.5126,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-1.3126,2.2266,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5231,2.8259,0;-2.934,2.0178,0;-3.6326,2.1273,0;1.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8284,4.3057,0;

Duplicates DB09197_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.sdf

Formula	C₁₆H₂₁ClN₄
MW	304.82
InChIKey	DOTIMEKVTCOGED-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.7391
PSA	35.16
MR	94.1177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.19056
PM7_Total_Energy_ev	-3259.18707
PM7_Electronic_Energy_ev	-23464.82238
PM7_Dipole_Debye	5.93537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	342.4
PM7_COSMO_Volue_cubic_ang	371.91
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.038406201036519
OPENEYE_Name	1-(3-chlorophenyl)-4-[2-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]piperazine
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)CCc3cc([nH]n3)C
Canonical_SMILES	Clc1cccc(c1)N1CCN(CC1)CCc1n[nH]c(c1)C
InChI	1/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)
AuxInfo	1/1/N:14,1,3,2,15,16,12,13,10,11,5,4,9,7,8,6,21,18,17,20,19/E:(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;;s10;s11;s9;s8;s15;d8;s9s17;s6s10s11;s12s13s16;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-1.4679,2.7019,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.8826,3.5126,0;-2.4205,3.0109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2286,2.4219,0;.8674,3.5126,0;.8674,2.5126,0;-1.4682,4.3237,0;-2.4233,4.0125,0;.8674,-.4976,0;.8674,1.5126,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-1.3126,2.2266,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5231,2.8259,0;-2.934,2.0178,0;-3.6326,2.1273,0;1.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8284,4.3057,0;
Duplicates	DB09197_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p0.sdf