CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08465 (8073)

Formula C₁₈H₂₀ClNO₇

MW 397.81

InChIKey DFYGLJKFZQGYPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.3399

PSA 120.47

MR 99.9519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.72757

PM7_Total_Energy_ev -5000.31931

PM7_Electronic_Energy_ev -40403.98419

PM7_Dipole_Debye 2.75723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 357.24

PM7_COSMO_Volue_cubic_ang 446.69

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.727128908320085

OPENEYE_Name 2-(3-amino-2,5,6-trimethoxy-phenyl)ethyl 5-chloro-2,4-dihydroxy-benzoate

SMILES c1c(c(cc(c1Cl)O)O)C(=O)OCCc2c(c(cc(c2OC)OC)N)OC

Canonical_SMILES COc1cc(N)c(c(c1OC)CCOC(=O)c1cc(Cl)c(cc1O)O)OC

InChI 1/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3

InChI_3D 1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,5,4,12,6,8,9,7,10,11,13,27,19,21,22,20,23,24,25,26/rA:47nCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s2;d3s4;s3;d5s6;s5d7;s1d9;s4;;;;s5;s17;s6;d13;s8;s9;s7s14;s10s15;s11s16;s13s18;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:.8675,1.5027,0;6.935,-2.0061,0;-.8675,.4975,0;.8675,.4975,0;5.1954,-1.0088,0;6.9306,-1.0061,0;6.0652,-2.51,0;;-.8675,1.5027,0;6.0652,-.5049,0;5.191,-2.0139,0;0,2.0104,0;1.7328,-.0038,0;6.9379,-4.0062,0;5.1991,1.7451,0;3.459,-2.0165,0;4.3301,-.5075,0;3.4648,-.0063,0;7.7958,-.5048,0;1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;6.0697,-3.51,0;6.0651,1.2451,0;4.3257,-2.5152,0;2.5995,.495,0;0,3.0104,0;1.3012,1.7514,0;7.3687,-2.2548,0;-1.3001,.2469,0;7.186,-3.572,0;6.6898,-4.4403,0;7.372,-4.2542,0;4.9491,1.3121,0;5.4491,2.1781,0;4.7661,1.9951,0;3.7083,-1.5831,0;3.2096,-2.4499,0;3.0256,-1.7672,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;7.7951,-.0048,0;8.2292,-.7542,0;.433,-1.25,0;-2.1673,1.7489,0;

Duplicates DB08465

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.sdf

Formula	C₁₈H₂₀ClNO₇
MW	397.81
InChIKey	DFYGLJKFZQGYPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.3399
PSA	120.47
MR	99.9519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.72757
PM7_Total_Energy_ev	-5000.31931
PM7_Electronic_Energy_ev	-40403.98419
PM7_Dipole_Debye	2.75723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	357.24
PM7_COSMO_Volue_cubic_ang	446.69
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.727128908320085
OPENEYE_Name	2-(3-amino-2,5,6-trimethoxy-phenyl)ethyl 5-chloro-2,4-dihydroxy-benzoate
SMILES	c1c(c(cc(c1Cl)O)O)C(=O)OCCc2c(c(cc(c2OC)OC)N)OC
Canonical_SMILES	COc1cc(N)c(c(c1OC)CCOC(=O)c1cc(Cl)c(cc1O)O)OC
InChI	1/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
InChI_3D	1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,5,4,12,6,8,9,7,10,11,13,27,19,21,22,20,23,24,25,26/rA:47nCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s2;d3s4;s3;d5s6;s5d7;s1d9;s4;;;;s5;s17;s6;d13;s8;s9;s7s14;s10s15;s11s16;s13s18;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:.8675,1.5027,0;6.935,-2.0061,0;-.8675,.4975,0;.8675,.4975,0;5.1954,-1.0088,0;6.9306,-1.0061,0;6.0652,-2.51,0;;-.8675,1.5027,0;6.0652,-.5049,0;5.191,-2.0139,0;0,2.0104,0;1.7328,-.0038,0;6.9379,-4.0062,0;5.1991,1.7451,0;3.459,-2.0165,0;4.3301,-.5075,0;3.4648,-.0063,0;7.7958,-.5048,0;1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;6.0697,-3.51,0;6.0651,1.2451,0;4.3257,-2.5152,0;2.5995,.495,0;0,3.0104,0;1.3012,1.7514,0;7.3687,-2.2548,0;-1.3001,.2469,0;7.186,-3.572,0;6.6898,-4.4403,0;7.372,-4.2542,0;4.9491,1.3121,0;5.4491,2.1781,0;4.7661,1.9951,0;3.7083,-1.5831,0;3.2096,-2.4499,0;3.0256,-1.7672,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;7.7951,-.0048,0;8.2292,-.7542,0;.433,-1.25,0;-2.1673,1.7489,0;
Duplicates	DB08465
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08465.sdf