CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09197_p7 (8849)

Formula C₁₆H₂₂ClN₄

MW 305.83

InChIKey DOTIMEKVTCOGED-JFZKFFQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9533

PSA 36.36

MR 95.0804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.53568

PM7_Total_Energy_ev -3266.46312

PM7_Electronic_Energy_ev -23854.52524

PM7_Dipole_Debye 10.23992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.508

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 343.13

PM7_COSMO_Volue_cubic_ang 374.6

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.508

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.6415

PM7_Electronigativity_ev 7.6415

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 7.551082665201086

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

SMILES c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCc3cc([nH]n3)C

Canonical_SMILES Clc1cccc(c1)N1CC[NH+](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)/p+1/fC16H22ClN4/h18,20H/q+1

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)/p+1

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:43nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-2.5457,4.3059,0;.8674,-1.4976,0;-.0069,-3.0066,0;-1.5486,4.3806,0;-2.9231,5.2336,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.8942,5.4721,0;-.9043,3.6158,0;-.2601,2.851,0;-1.3055,5.351,0;-2.1589,5.881,0;.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;-2.8091,3.8809,0;-.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;-3.775,5.9577,0;-4.0134,4.9865,0;-4.3798,5.5913,0;-1.2867,3.2937,0;-.5219,3.9379,0;-.6425,2.5289,0;.1223,3.1731,0;-2.1956,6.3797,0;1.1895,1.895,0;

Duplicates DB09197_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.sdf

Formula	C₁₆H₂₂ClN₄
MW	305.83
InChIKey	DOTIMEKVTCOGED-JFZKFFQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9533
PSA	36.36
MR	95.0804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.53568
PM7_Total_Energy_ev	-3266.46312
PM7_Electronic_Energy_ev	-23854.52524
PM7_Dipole_Debye	10.23992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.508
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	343.13
PM7_COSMO_Volue_cubic_ang	374.6
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.508
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.6415
PM7_Electronigativity_ev	7.6415
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	7.551082665201086
OPENEYE_Name	1-(3-chlorophenyl)-4-[2-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]piperazin-4-ium
SMILES	c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCc3cc([nH]n3)C
Canonical_SMILES	Clc1cccc(c1)N1CC[NH+](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)/p+1/fC16H22ClN4/h18,20H/q+1
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)/p+1
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:43nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-2.5457,4.3059,0;.8674,-1.4976,0;-.0069,-3.0066,0;-1.5486,4.3806,0;-2.9231,5.2336,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.8942,5.4721,0;-.9043,3.6158,0;-.2601,2.851,0;-1.3055,5.351,0;-2.1589,5.881,0;.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;-2.8091,3.8809,0;-.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;-3.775,5.9577,0;-4.0134,4.9865,0;-4.3798,5.5913,0;-1.2867,3.2937,0;-.5219,3.9379,0;-.6425,2.5289,0;.1223,3.1731,0;-2.1956,6.3797,0;1.1895,1.895,0;
Duplicates	DB09197_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09197_p7.sdf