CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04970_p0 (5299)

Formula C₁₅H₂₁ClN₆

MW 320.82

InChIKey AHCPKWJUALHOPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.9318

PSA 50.08

MR 94.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.24115

PM7_Total_Energy_ev -3508.08831

PM7_Electronic_Energy_ev -25067.46876

PM7_Dipole_Debye 2.94953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 356.04

PM7_COSMO_Volue_cubic_ang 382.57

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.377232030704815

OPENEYE_Name 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

SMILES c1cnc(nc1)N2CCN(CC2)CCCCn3cc(cn3)Cl

Canonical_SMILES Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1

InChI 1/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2

InChI_3D 1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2

AuxInfo 1/0/N:13,12,1,2,3,15,14,10,11,8,9,4,5,6,7,22,16,17,18,21,20,19/E:(4,5)(8,9)(10,11)(17,18)/rA:43nCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4d5;;;;s8;s9;;s12;s12;s13;s2d7;d3s7;d4;s5s14s18;s7s8s9;s10s11s15;s6;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0051,0;.8674,-.4976,0;10.2683,5.3246,0;8.792,5.9858,0;9.7719,6.1926,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.9484,3.9951,0;6.081,3.4976,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;9.6004,4.5798,0;8.6834,4.9901,0;2.6023,1.5026,0;4.346,2.5027,0;10.1812,7.105,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.7655,5.2718,0;8.4213,6.3214,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.6997,4.4289,0;7.1972,3.5614,0;6.3297,3.0639,0;5.8322,3.9314,0;7.5672,4.9264,0;8.0647,4.0589,0;5.4623,2.5664,0;4.9648,3.4339,0;

Duplicates DB04970_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.sdf

Formula	C₁₅H₂₁ClN₆
MW	320.82
InChIKey	AHCPKWJUALHOPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.9318
PSA	50.08
MR	94.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.24115
PM7_Total_Energy_ev	-3508.08831
PM7_Electronic_Energy_ev	-25067.46876
PM7_Dipole_Debye	2.94953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	356.04
PM7_COSMO_Volue_cubic_ang	382.57
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.377232030704815
OPENEYE_Name	2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILES	c1cnc(nc1)N2CCN(CC2)CCCCn3cc(cn3)Cl
Canonical_SMILES	Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1
InChI	1/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
InChI_3D	1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
AuxInfo	1/0/N:13,12,1,2,3,15,14,10,11,8,9,4,5,6,7,22,16,17,18,21,20,19/E:(4,5)(8,9)(10,11)(17,18)/rA:43nCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4d5;;;;s8;s9;;s12;s12;s13;s2d7;d3s7;d4;s5s14s18;s7s8s9;s10s11s15;s6;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0051,0;.8674,-.4976,0;10.2683,5.3246,0;8.792,5.9858,0;9.7719,6.1926,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.9484,3.9951,0;6.081,3.4976,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;9.6004,4.5798,0;8.6834,4.9901,0;2.6023,1.5026,0;4.346,2.5027,0;10.1812,7.105,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.7655,5.2718,0;8.4213,6.3214,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.6997,4.4289,0;7.1972,3.5614,0;6.3297,3.0639,0;5.8322,3.9314,0;7.5672,4.9264,0;8.0647,4.0589,0;5.4623,2.5664,0;4.9648,3.4339,0;
Duplicates	DB04970_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p0.sdf