CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08061_p0_t1 (7594)

Formula C₁₄H₁₇ClN₃

MW 262.76

InChIKey GELALLNTKKLQLM-HKMNYRQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.7401

PSA 45.29

MR 78.7931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.8875

PM7_Total_Energy_ev -2767.30808

PM7_Electronic_Energy_ev -18681.7705

PM7_Dipole_Debye 23.46983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.581

PM7_LUMO_Energy_ev -3.754

PM7_COSMO_Area_square_ang 287.56

PM7_COSMO_Volue_cubic_ang 312.04

PM7_Electron_Affinity_ev 3.754

PM7_Ionization_Energy_ev 11.581

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -7.6675

PM7_Electronigativity_ev 7.6675

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 7.51125031940718

OPENEYE_Name 4-[5-(4-chlorophenyl)-1~{H}-pyrazol-3-yl]piperidin-1-ium

SMILES c1cc(ccc1c2cc(n[nH]2)C3CC[NH2+]CC3)Cl

Canonical_SMILES Clc1ccc(cc1)c1[nH]nc(c1)C1CC[NH2+]CC1

InChI 1/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/p+1/fC14H17ClN3/h16-17H/q+1

InChI_3D 1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/p+1

AuxInfo 1/1/N:1,2,3,4,10,11,12,13,5,6,14,7,8,9,18,17,16,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s10;s11;s9s10s11;d9;s8s15;s12s13;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;/rC:2.6925,-4.2786,0;.9614,-4.3952,0;2.76,-5.2816,0;1.029,-5.3981,0;.8778,-2.3109,0;1.7936,-3.8405,0;1.9286,-5.8464,0;1.7264,-2.8428,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1214,-1.2698,0;2.4961,-2.2019,0;0,2.0104,0;1.9958,-6.8441,0;3.1074,-3.9995,0;.5129,-4.1742,0;3.2095,-5.5006,0;.6129,-5.6754,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB08061_p0_t1;DB08061_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.sdf

Formula	C₁₄H₁₇ClN₃
MW	262.76
InChIKey	GELALLNTKKLQLM-HKMNYRQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.7401
PSA	45.29
MR	78.7931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.8875
PM7_Total_Energy_ev	-2767.30808
PM7_Electronic_Energy_ev	-18681.7705
PM7_Dipole_Debye	23.46983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.581
PM7_LUMO_Energy_ev	-3.754
PM7_COSMO_Area_square_ang	287.56
PM7_COSMO_Volue_cubic_ang	312.04
PM7_Electron_Affinity_ev	3.754
PM7_Ionization_Energy_ev	11.581
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-7.6675
PM7_Electronigativity_ev	7.6675
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	7.51125031940718
OPENEYE_Name	4-[5-(4-chlorophenyl)-1~{H}-pyrazol-3-yl]piperidin-1-ium
SMILES	c1cc(ccc1c2cc(n[nH]2)C3CC[NH2+]CC3)Cl
Canonical_SMILES	Clc1ccc(cc1)c1[nH]nc(c1)C1CC[NH2+]CC1
InChI	1/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/p+1/fC14H17ClN3/h16-17H/q+1
InChI_3D	1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/p+1
AuxInfo	1/1/N:1,2,3,4,10,11,12,13,5,6,14,7,8,9,18,17,16,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s10;s11;s9s10s11;d9;s8s15;s12s13;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;/rC:2.6925,-4.2786,0;.9614,-4.3952,0;2.76,-5.2816,0;1.029,-5.3981,0;.8778,-2.3109,0;1.7936,-3.8405,0;1.9286,-5.8464,0;1.7264,-2.8428,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1214,-1.2698,0;2.4961,-2.2019,0;0,2.0104,0;1.9958,-6.8441,0;3.1074,-3.9995,0;.5129,-4.1742,0;3.2095,-5.5006,0;.6129,-5.6754,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB08061_p0_t1;DB08061_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t1.sdf