CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190063_s0 (104161)

Formula C₁₉H₂₃ClO₅

MW 366.84

InChIKey ABSHGVKRCLSRQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.3177

PSA 76.74

MR 98.5938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.99894

PM7_Total_Energy_ev -4387.92557

PM7_Electronic_Energy_ev -35073.44046

PM7_Dipole_Debye 1.92646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 367.04

PM7_COSMO_Volue_cubic_ang 432.88

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 3.6184046771130105

OPENEYE_Name 7-[(2~{S})-3-chloro-2-hydroxy-3-methyl-butoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)CC(=O)C(C)C)OCC(C(C)(C)Cl)O

Canonical_SMILES O=C(C(C)C)Cc1c(OC[C@@H](C(Cl)(C)C)O)ccc2c1oc(=O)cc2

InChI 1/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3

InChI_3D 1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:11,12,13,14,1,7,2,8,15,16,17,3,4,10,6,18,9,5,19,25,21,23,20,24,22/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;s4s10;;s10s11s12;s16;s13s14s18;d9;d10;s5s9;s18;s6s16;s19;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8673,3.5138,0;-.4986,3.1473,0;.5008,4.8797,0;-3.9637,.8598,0;-4.3256,-.5073,0;.8676,2.5138,0;-1.732,1.0005,0;.0011,4.0135,0;-2.5966,.4979,0;-3.4611,-.0047,0;4.3446,1.5014,0;1.7331,4.0141,0;2.6052,1.5109,0;-2.094,-.3666,0;-.8675,1.5031,0;-2.9585,-.8692,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.0655,2.8974,0;-.9317,3.3971,0;-.7484,2.7142,0;.9339,4.6298,0;.0677,5.1295,0;.7506,5.3128,0;-3.5314,1.1111,0;-4.3959,.6086,0;-4.215,1.2921,0;-4.0743,-.9395,0;-4.5769,-.075,0;-4.7579,-.7586,0;.3676,2.5136,0;1.3676,2.514,0;-1.4807,.5682,0;-1.9833,1.4328,0;-.432,4.2633,0;-2.8479,.9302,0;-1.594,-.3651,0;

Duplicates ChEBI190063_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.sdf

Formula	C₁₉H₂₃ClO₅
MW	366.84
InChIKey	ABSHGVKRCLSRQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.3177
PSA	76.74
MR	98.5938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.99894
PM7_Total_Energy_ev	-4387.92557
PM7_Electronic_Energy_ev	-35073.44046
PM7_Dipole_Debye	1.92646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	367.04
PM7_COSMO_Volue_cubic_ang	432.88
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	3.6184046771130105
OPENEYE_Name	7-[(2~{S})-3-chloro-2-hydroxy-3-methyl-butoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(=O)C(C)C)OCC(C(C)(C)Cl)O
Canonical_SMILES	O=C(C(C)C)Cc1c(OC[C@@H](C(Cl)(C)C)O)ccc2c1oc(=O)cc2
InChI	1/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3
InChI_3D	1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:11,12,13,14,1,7,2,8,15,16,17,3,4,10,6,18,9,5,19,25,21,23,20,24,22/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;s4s10;;s10s11s12;s16;s13s14s18;d9;d10;s5s9;s18;s6s16;s19;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8673,3.5138,0;-.4986,3.1473,0;.5008,4.8797,0;-3.9637,.8598,0;-4.3256,-.5073,0;.8676,2.5138,0;-1.732,1.0005,0;.0011,4.0135,0;-2.5966,.4979,0;-3.4611,-.0047,0;4.3446,1.5014,0;1.7331,4.0141,0;2.6052,1.5109,0;-2.094,-.3666,0;-.8675,1.5031,0;-2.9585,-.8692,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.0655,2.8974,0;-.9317,3.3971,0;-.7484,2.7142,0;.9339,4.6298,0;.0677,5.1295,0;.7506,5.3128,0;-3.5314,1.1111,0;-4.3959,.6086,0;-4.215,1.2921,0;-4.0743,-.9395,0;-4.5769,-.075,0;-4.7579,-.7586,0;.3676,2.5136,0;1.3676,2.514,0;-1.4807,.5682,0;-1.9833,1.4328,0;-.432,4.2633,0;-2.8479,.9302,0;-1.594,-.3651,0;
Duplicates	ChEBI190063_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190063_s0.sdf