CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13460 (11207)

Formula C₁₉H₂₀ClNO₅

MW 377.82

InChIKey AYJVGKWCGIYEAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.6827

PSA 74.72

MR 96.7045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.55684

PM7_Total_Energy_ev -4533.09073

PM7_Electronic_Energy_ev -36357.79188

PM7_Dipole_Debye 3.35556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 344.85

PM7_COSMO_Volue_cubic_ang 447.66

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 3.1094819273646706

OPENEYE_Name 3-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxypropyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)OC(C(=O)OCCCOC(=O)c1cccnc1)(C)C

InChI 1/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3

InChI_3D 1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3

AuxInfo 1/0/N:14,15,1,16,2,5,6,3,4,7,17,18,8,9,11,10,12,13,19,26,20,21,22,24,25,23/E:(1,2)(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;s16;s16;s13s14s15;d7s8;d12;d13;s10s19;s12s17;s13s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;2.6141,8.495,0;1.7444,6.9937,0;1.7443,8.9989,0;.8746,7.4976,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6097,7.495,0;.8701,8.5027,0;2.3818,-.3797,0;4.1211,4.6178,0;5.1225,5.6163,0;3.1225,5.6192,0;3.2514,2.119,0;3.25,1.119,0;3.2529,3.119,0;4.1225,5.6178,0;0,2.0104,0;2.3803,-1.3797,0;4.9864,4.1165,0;4.124,6.6178,0;3.2485,.119,0;3.2543,4.119,0;.0048,9.004,0;-1.3001,.2469,0;0,-.5,0;3.0478,8.7437,0;1.7444,6.4937,0;1.7465,9.4989,0;.4419,7.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1218,5.1163,0;5.1232,6.1163,0;5.6225,5.6156,0;3.1233,6.1192,0;3.1218,5.1192,0;2.6225,5.62,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;

Duplicates DB13460

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.sdf

Formula	C₁₉H₂₀ClNO₅
MW	377.82
InChIKey	AYJVGKWCGIYEAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.6827
PSA	74.72
MR	96.7045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.55684
PM7_Total_Energy_ev	-4533.09073
PM7_Electronic_Energy_ev	-36357.79188
PM7_Dipole_Debye	3.35556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	344.85
PM7_COSMO_Volue_cubic_ang	447.66
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	3.1094819273646706
OPENEYE_Name	3-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxypropyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)OC(C(=O)OCCCOC(=O)c1cccnc1)(C)C
InChI	1/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3
InChI_3D	1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3
AuxInfo	1/0/N:14,15,1,16,2,5,6,3,4,7,17,18,8,9,11,10,12,13,19,26,20,21,22,24,25,23/E:(1,2)(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;s16;s16;s13s14s15;d7s8;d12;d13;s10s19;s12s17;s13s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;2.6141,8.495,0;1.7444,6.9937,0;1.7443,8.9989,0;.8746,7.4976,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6097,7.495,0;.8701,8.5027,0;2.3818,-.3797,0;4.1211,4.6178,0;5.1225,5.6163,0;3.1225,5.6192,0;3.2514,2.119,0;3.25,1.119,0;3.2529,3.119,0;4.1225,5.6178,0;0,2.0104,0;2.3803,-1.3797,0;4.9864,4.1165,0;4.124,6.6178,0;3.2485,.119,0;3.2543,4.119,0;.0048,9.004,0;-1.3001,.2469,0;0,-.5,0;3.0478,8.7437,0;1.7444,6.4937,0;1.7465,9.4989,0;.4419,7.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1218,5.1163,0;5.1232,6.1163,0;5.6225,5.6156,0;3.1233,6.1192,0;3.1218,5.1192,0;2.6225,5.62,0;3.7514,2.1183,0;2.7514,2.1198,0;2.75,1.1198,0;3.75,1.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;
Duplicates	DB13460
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13460.sdf