CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12980_t1 (10747)

Formula C₁₉H₂₃ClN₅O

MW 372.88

InChIKey BOIPLTNGIAPDBY-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 212.62332

PM7_Total_Energy_ev -4128.78399

PM7_Electronic_Energy_ev -30415.0861

PM7_Dipole_Debye 41.92559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.207

PM7_LUMO_Energy_ev -5.746

PM7_COSMO_Area_square_ang 422.41

PM7_COSMO_Volue_cubic_ang 455.61

PM7_Electron_Affinity_ev 5.746

PM7_Ionization_Energy_ev 10.207

PM7_Energy_Gap_ev 4.461

PM7_Global_Hardness_ev 2.2305

PM7_Global_Softness_ev 0.4483299708585519

PM7_Chemical_Potential_ev -7.9765

PM7_Electronigativity_ev 7.9765

PM7_Back_Donation_Energy_ev -0.557625

PM7_Electrophilicity_ev 14.262396828065457

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

SMILES C(#N)NC(=NCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=N/CCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1

InChI 1/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/p+1/fC19H23ClN5O/h22,24-25H/q+1

InChI_3D 1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/p+1

AuxInfo 1/1/N:14,15,16,17,4,5,2,3,6,7,18,8,9,19,1,12,10,11,13,26,20,21,24,23,22,25/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;t1;s8d9;s10s13;s1s13;w13s18;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s21;/rC:-1.7321,-3,0;-9.5249,-4.5025,0;-8.6574,-3,0;-10.3954,-3.9999,0;-9.5279,-2.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.6603,-4,0;-10.4013,-2.9948,0;-.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;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;-7.7942,-4.5,0;-11.2673,-2.4948,0;-9.5241,-5.0025,0;-8.224,-2.7506,0;-10.8277,-4.2512,0;-9.5264,-1.9974,0;-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,-1.25,0;-.433,-2.75,0;0,2.5104,0;

Duplicates DB12980_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.sdf

Formula	C₁₉H₂₃ClN₅O
MW	372.88
InChIKey	BOIPLTNGIAPDBY-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	212.62332
PM7_Total_Energy_ev	-4128.78399
PM7_Electronic_Energy_ev	-30415.0861
PM7_Dipole_Debye	41.92559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.207
PM7_LUMO_Energy_ev	-5.746
PM7_COSMO_Area_square_ang	422.41
PM7_COSMO_Volue_cubic_ang	455.61
PM7_Electron_Affinity_ev	5.746
PM7_Ionization_Energy_ev	10.207
PM7_Energy_Gap_ev	4.461
PM7_Global_Hardness_ev	2.2305
PM7_Global_Softness_ev	0.4483299708585519
PM7_Chemical_Potential_ev	-7.9765
PM7_Electronigativity_ev	7.9765
PM7_Back_Donation_Energy_ev	-0.557625
PM7_Electrophilicity_ev	14.262396828065457
OPENEYE_Name	2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=N/CCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1
InChI	1/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/p+1/fC19H23ClN5O/h22,24-25H/q+1
InChI_3D	1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/p+1
AuxInfo	1/1/N:14,15,16,17,4,5,2,3,6,7,18,8,9,19,1,12,10,11,13,26,20,21,24,23,22,25/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;t1;s8d9;s10s13;s1s13;w13s18;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s21;/rC:-1.7321,-3,0;-9.5249,-4.5025,0;-8.6574,-3,0;-10.3954,-3.9999,0;-9.5279,-2.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.6603,-4,0;-10.4013,-2.9948,0;-.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;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;-7.7942,-4.5,0;-11.2673,-2.4948,0;-9.5241,-5.0025,0;-8.224,-2.7506,0;-10.8277,-4.2512,0;-9.5264,-1.9974,0;-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,-1.25,0;-.433,-2.75,0;0,2.5104,0;
Duplicates	DB12980_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t1.sdf