CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00400 (395)

Formula C₁₇H₁₇ClO₆

MW 352.77

InChIKey DDUHZTYCFQRHIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.8103

PSA 71.06

MR 86.5855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.2587

PM7_Total_Energy_ev -4354.57789

PM7_Electronic_Energy_ev -33079.60266

PM7_Dipole_Debye 6.19875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 336.74

PM7_COSMO_Volue_cubic_ang 390.21

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.198194663088849

OPENEYE_Name (2~{S},5'~{R})-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

SMILES c1c(c2c(c(c1OC)Cl)OC3(C2=O)C(=CC(=O)CC3C)OC)OC

Canonical_SMILES COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C

InChI 1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3

InChI_3D 1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

AuxInfo 1/0/N:14,15,16,17,11,7,1,12,10,4,5,9,2,6,3,8,13,24,19,18,21,22,23,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;s2;d7;s7;s10;s11;s8s9s12;s12;;;;d8;d10;s3s13;s4s15;s5s16;s9s17;s6;s1;s7;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-5.3039,.5392,0;-3.5581,.5304,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-5.309,-.471,0;-4.4414,-.9778,0;-.5077,-.8672,0;-2.5907,.8375,0;-1.5077,-.864,0;;-.5001,.8726,0;-1.5077,.8778,0;-2.0078,.0085,0;-1.1988,2.6003,0;-3.5597,2.5396,0;-6.1826,-1.9666,0;-1.5132,-2.596,0;-2.2711,1.7851,0;1,-.0046,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-6.1775,-.9666,0;-2.0104,-1.7284,0;-4.4495,-1.9778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.9774,1.0491,0;-1.6909,2.6886,0;-.7066,2.5121,0;-1.1105,3.0925,0;-3.8081,2.9735,0;-3.3113,2.1057,0;-3.1258,2.788,0;-5.6826,-1.9691,0;-6.6826,-1.9641,0;-6.1851,-2.4666,0;-1.0794,-2.3474,0;-1.947,-2.8447,0;-1.2646,-3.0298,0;

Duplicates DB00400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.sdf

Formula	C₁₇H₁₇ClO₆
MW	352.77
InChIKey	DDUHZTYCFQRHIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.8103
PSA	71.06
MR	86.5855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.2587
PM7_Total_Energy_ev	-4354.57789
PM7_Electronic_Energy_ev	-33079.60266
PM7_Dipole_Debye	6.19875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	336.74
PM7_COSMO_Volue_cubic_ang	390.21
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.198194663088849
OPENEYE_Name	(2~{S},5'~{R})-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILES	c1c(c2c(c(c1OC)Cl)OC3(C2=O)C(=CC(=O)CC3C)OC)OC
Canonical_SMILES	COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
InChI	1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
InChI_3D	1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
AuxInfo	1/0/N:14,15,16,17,11,7,1,12,10,4,5,9,2,6,3,8,13,24,19,18,21,22,23,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;s2;d7;s7;s10;s11;s8s9s12;s12;;;;d8;d10;s3s13;s4s15;s5s16;s9s17;s6;s1;s7;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-5.3039,.5392,0;-3.5581,.5304,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-5.309,-.471,0;-4.4414,-.9778,0;-.5077,-.8672,0;-2.5907,.8375,0;-1.5077,-.864,0;;-.5001,.8726,0;-1.5077,.8778,0;-2.0078,.0085,0;-1.1988,2.6003,0;-3.5597,2.5396,0;-6.1826,-1.9666,0;-1.5132,-2.596,0;-2.2711,1.7851,0;1,-.0046,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-6.1775,-.9666,0;-2.0104,-1.7284,0;-4.4495,-1.9778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.9774,1.0491,0;-1.6909,2.6886,0;-.7066,2.5121,0;-1.1105,3.0925,0;-3.8081,2.9735,0;-3.3113,2.1057,0;-3.1258,2.788,0;-5.6826,-1.9691,0;-6.6826,-1.9641,0;-6.1851,-2.4666,0;-1.0794,-2.3474,0;-1.947,-2.8447,0;-1.2646,-3.0298,0;
Duplicates	DB00400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00400.sdf