CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104069_p7 (4203)

Formula C₁₉H₂₃ClN₅O

MW 372.88

InChIKey BOHZGHNXINCIBJ-CVJVMWLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.09598

PSA 83.58

MR 105.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.00552

PM7_Total_Energy_ev -4129.24891

PM7_Electronic_Energy_ev -34278.49729

PM7_Dipole_Debye 2.3852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.317

PM7_LUMO_Energy_ev -4.93

PM7_COSMO_Area_square_ang 372.82

PM7_COSMO_Volue_cubic_ang 458.16

PM7_Electron_Affinity_ev 4.93

PM7_Ionization_Energy_ev 12.317

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -8.6235

PM7_Electronigativity_ev 8.6235

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 10.066976072830649

OPENEYE_Name 2-[6-(2-chlorophenoxy)hexyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine

SMILES C(#N)NC(=NCCCCCCOc1ccccc1Cl)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccccc1Cl)/Nc1cc[nH+]cc1

InChI 1/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)/p+1/fC19H23ClN5O/h22,24-25H/q+1

InChI_3D 1S/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)/p+1

AuxInfo 1/1/N:14,15,3,2,16,17,5,4,6,7,18,8,9,19,1,10,12,11,13,26,20,21,22,23,24,25/E:(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;s14;s14;s15;s16;s17;t1;s8d9;w13s18;s1s13;s10s13;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s21;/rC:1.7321,-3,0;10.3954,-4.0052,0;10.4012,-3.0052,0;9.5293,-4.5052,0;9.5322,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.6603,-4,0;8.6573,-2.9949,0;.866,-1.5,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;7.7942,-4.5,0;7.7927,-2.4923,0;10.8276,-4.2565,0;10.8353,-2.7571,0;9.5285,-5.0052,0;9.5351,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;

Duplicates CHEMBL104069_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.sdf

Formula	C₁₉H₂₃ClN₅O
MW	372.88
InChIKey	BOHZGHNXINCIBJ-CVJVMWLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.09598
PSA	83.58
MR	105.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.00552
PM7_Total_Energy_ev	-4129.24891
PM7_Electronic_Energy_ev	-34278.49729
PM7_Dipole_Debye	2.3852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.317
PM7_LUMO_Energy_ev	-4.93
PM7_COSMO_Area_square_ang	372.82
PM7_COSMO_Volue_cubic_ang	458.16
PM7_Electron_Affinity_ev	4.93
PM7_Ionization_Energy_ev	12.317
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-8.6235
PM7_Electronigativity_ev	8.6235
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	10.066976072830649
OPENEYE_Name	2-[6-(2-chlorophenoxy)hexyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccccc1Cl)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccccc1Cl)/Nc1cc[nH+]cc1
InChI	1/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)/p+1/fC19H23ClN5O/h22,24-25H/q+1
InChI_3D	1S/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)/p+1
AuxInfo	1/1/N:14,15,3,2,16,17,5,4,6,7,18,8,9,19,1,10,12,11,13,26,20,21,22,23,24,25/E:(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;s14;s14;s15;s16;s17;t1;s8d9;w13s18;s1s13;s10s13;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s21;/rC:1.7321,-3,0;10.3954,-4.0052,0;10.4012,-3.0052,0;9.5293,-4.5052,0;9.5322,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.6603,-4,0;8.6573,-2.9949,0;.866,-1.5,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;7.7942,-4.5,0;7.7927,-2.4923,0;10.8276,-4.2565,0;10.8353,-2.7571,0;9.5285,-5.0052,0;9.5351,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	CHEMBL104069_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104069_p7.sdf