CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08983 (8611)

Formula C₁₈H₁₈ClNO₅

MW 363.8

InChIKey XXRVYAFBUDSLJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

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 3.46

logP 3.2926

PSA 74.72

MR 91.8975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.72678

PM7_Total_Energy_ev -4383.11192

PM7_Electronic_Energy_ev -34653.70774

PM7_Dipole_Debye 2.53985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 329.65

PM7_COSMO_Volue_cubic_ang 425.7

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 3.0082163206180588

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

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

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

InChI 1/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,5,6,3,4,7,16,17,8,9,11,10,12,13,18,25,19,20,21,23,24,22/E:(1,2)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;s16;s13s14s15;d7s8;d12;d13;s10s18;s12s16;s13s17;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;2.6126,7.495,0;1.7429,5.9937,0;1.7428,7.9989,0;.8731,6.4976,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6083,6.495,0;.8687,7.5027,0;2.3818,-.3797,0;4.1196,3.6178,0;5.1211,4.6163,0;3.1211,4.6192,0;3.25,1.119,0;3.2514,2.119,0;4.1211,4.6178,0;0,2.0104,0;2.3803,-1.3797,0;4.9849,3.1165,0;4.1225,5.6178,0;3.2485,.119,0;3.2529,3.119,0;.0034,8.004,0;-1.3001,.2469,0;0,-.5,0;3.0463,7.7437,0;1.7429,5.4937,0;1.745,8.4989,0;.4405,6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1203,4.1163,0;5.1218,5.1163,0;5.6211,4.6156,0;3.1218,5.1192,0;3.1204,4.1192,0;2.6211,4.62,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;

Duplicates DB08983

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.sdf

Formula	C₁₈H₁₈ClNO₅
MW	363.8
InChIKey	XXRVYAFBUDSLJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
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	3.46
logP	3.2926
PSA	74.72
MR	91.8975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.72678
PM7_Total_Energy_ev	-4383.11192
PM7_Electronic_Energy_ev	-34653.70774
PM7_Dipole_Debye	2.53985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	329.65
PM7_COSMO_Volue_cubic_ang	425.7
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	3.0082163206180588
OPENEYE_Name	2-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxyethyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCCOC(=O)C(C)(C)Oc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)OC(C(=O)OCCOC(=O)c1cccnc1)(C)C
InChI	1/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,5,6,3,4,7,16,17,8,9,11,10,12,13,18,25,19,20,21,23,24,22/E:(1,2)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;s16;s13s14s15;d7s8;d12;d13;s10s18;s12s16;s13s17;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;2.6126,7.495,0;1.7429,5.9937,0;1.7428,7.9989,0;.8731,6.4976,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6083,6.495,0;.8687,7.5027,0;2.3818,-.3797,0;4.1196,3.6178,0;5.1211,4.6163,0;3.1211,4.6192,0;3.25,1.119,0;3.2514,2.119,0;4.1211,4.6178,0;0,2.0104,0;2.3803,-1.3797,0;4.9849,3.1165,0;4.1225,5.6178,0;3.2485,.119,0;3.2529,3.119,0;.0034,8.004,0;-1.3001,.2469,0;0,-.5,0;3.0463,7.7437,0;1.7429,5.4937,0;1.745,8.4989,0;.4405,6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1203,4.1163,0;5.1218,5.1163,0;5.6211,4.6156,0;3.1218,5.1192,0;3.1204,4.1192,0;2.6211,4.62,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;
Duplicates	DB08983
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08983.sdf