CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04970_p7 (5300)

Formula C₁₅H₂₂ClN₆

MW 321.83

InChIKey AHCPKWJUALHOPH-BLADYQNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.146

PSA 51.28

MR 95.2537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.8812

PM7_Total_Energy_ev -3515.0913

PM7_Electronic_Energy_ev -25484.5496

PM7_Dipole_Debye 11.05686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.462

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 357.88

PM7_COSMO_Volue_cubic_ang 386.49

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 11.462

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -7.777

PM7_Electronigativity_ev 7.777

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 8.206476119402986

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

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCn3cc(cn3)Cl

Canonical_SMILES Clc1cnn(c1)CCCC[NH+]1CCN(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/p+1/fC15H22ClN6/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,1.0051,0;.8674,-.4976,0;7.3146,9.1809,0;5.7594,8.7354,0;6.3757,9.5249,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.632,6.0253,0;5.2891,5.0859,0;5.9749,6.9646,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;7.2835,8.1809,0;6.3179,7.904,0;2.6023,1.5026,0;4.346,2.5027,0;6.1009,10.4864,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;7.7288,9.4608,0;5.2598,8.7533,0;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;5.1623,6.1967,0;6.1017,5.8538,0;5.7588,4.9144,0;4.8194,5.2574,0;5.5053,7.1361,0;6.4446,6.7932,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;

Duplicates DB04970_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.sdf

Formula	C₁₅H₂₂ClN₆
MW	321.83
InChIKey	AHCPKWJUALHOPH-BLADYQNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.146
PSA	51.28
MR	95.2537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.8812
PM7_Total_Energy_ev	-3515.0913
PM7_Electronic_Energy_ev	-25484.5496
PM7_Dipole_Debye	11.05686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.462
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	357.88
PM7_COSMO_Volue_cubic_ang	386.49
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	11.462
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-7.777
PM7_Electronigativity_ev	7.777
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	8.206476119402986
OPENEYE_Name	2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-4-ium-1-yl]pyrimidine
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCn3cc(cn3)Cl
Canonical_SMILES	Clc1cnn(c1)CCCC[NH+]1CCN(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/p+1/fC15H22ClN6/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,1.0051,0;.8674,-.4976,0;7.3146,9.1809,0;5.7594,8.7354,0;6.3757,9.5249,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.632,6.0253,0;5.2891,5.0859,0;5.9749,6.9646,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;7.2835,8.1809,0;6.3179,7.904,0;2.6023,1.5026,0;4.346,2.5027,0;6.1009,10.4864,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;7.7288,9.4608,0;5.2598,8.7533,0;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;5.1623,6.1967,0;6.1017,5.8538,0;5.7588,4.9144,0;4.8194,5.2574,0;5.5053,7.1361,0;6.4446,6.7932,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;
Duplicates	DB04970_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04970_p7.sdf