CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198152 (2541059)

Formula C₂₁H₂₀O₃

MW 320.39

InChIKey DUXQUSZJARNVHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.4891

PSA 46.53

MR 94.9265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.79057

PM7_Total_Energy_ev -3735.38481

PM7_Electronic_Energy_ev -28045.91743

PM7_Dipole_Debye 3.54703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 341.66

PM7_COSMO_Volue_cubic_ang 386.76

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.590989774078478

OPENEYE_Name (8~{S})-8-(4-hydroxyphenyl)-2,2-dimethyl-8,9-dihydro-7~{H}-benzo[g]chromen-6-one

SMILES c1cc(ccc1C2Cc3cc4c(cc3C(=O)C2)C=CC(O4)(C)C)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(C1)cc1c(c2)C=CC(O1)(C)C

InChI 1/C21H20O3/c1-21(2)8-7-14-10-18-16(12-20(14)24-21)9-15(11-19(18)23)13-3-5-17(22)6-4-13/h3-8,10,12,15,22H,9,11H2,1-2H3

InChI_3D 1S/C21H20O3/c1-21(2)8-7-14-10-18-16(12-20(14)24-21)9-15(11-19(18)23)13-3-5-17(22)6-4-13/h3-8,10,12,15,22H,9,11H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:20,21,1,2,3,4,13,14,16,5,17,6,9,8,18,10,12,7,15,11,19,24,22,23/E:(1,2)(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;d6s7;s6d8;s3d4;s8;d13;s7;s10;s15;s9s16s17;s14;s19;s19;d15;s11s19;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s24;/rC:-.0445,3.4168,0;1.5853,2.8218,0;.3002,4.361,0;1.93,3.766,0;-2.612,-.4992,0;-2.6146,1.512,0;-1.742,-.0006,0;-3.4787,-.0003,0;.5998,2.652,0;-1.7423,1.0075,0;-3.48,1.0053,0;1.2892,4.5405,0;-4.3479,-.4981,0;-5.2158,-.0003,0;-.8736,-.5016,0;-.8743,1.5146,0;;-.0004,1.0081,0;-5.2158,1.0053,0;-6.9386,.6981,0;-5.8207,2.6474,0;-.8746,-1.5016,0;-4.3479,1.5131,0;1.6322,5.4798,0;-.5369,3.3298,0;1.9057,2.438,0;-.0219,4.7434,0;2.4227,3.8509,0;-2.6125,-.9992,0;-2.6159,2.012,0;-4.3481,-.9981,0;-5.6485,-.2509,0;-1.1968,1.8967,0;-.5531,1.8978,0;.4924,.0866,0;.1703,-.4701,0;.492,.9211,0;-6.8509,.2059,0;-7.0264,1.1903,0;-7.4309,.6103,0;-6.2899,2.4746,0;-5.3515,2.8203,0;-5.9935,3.1166,0;1.3111,5.8631,0;

Duplicates CHEMBL5198152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.sdf

Formula	C₂₁H₂₀O₃
MW	320.39
InChIKey	DUXQUSZJARNVHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.4891
PSA	46.53
MR	94.9265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.79057
PM7_Total_Energy_ev	-3735.38481
PM7_Electronic_Energy_ev	-28045.91743
PM7_Dipole_Debye	3.54703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	341.66
PM7_COSMO_Volue_cubic_ang	386.76
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.590989774078478
OPENEYE_Name	(8~{S})-8-(4-hydroxyphenyl)-2,2-dimethyl-8,9-dihydro-7~{H}-benzo[g]chromen-6-one
SMILES	c1cc(ccc1C2Cc3cc4c(cc3C(=O)C2)C=CC(O4)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(C1)cc1c(c2)C=CC(O1)(C)C
InChI	1/C21H20O3/c1-21(2)8-7-14-10-18-16(12-20(14)24-21)9-15(11-19(18)23)13-3-5-17(22)6-4-13/h3-8,10,12,15,22H,9,11H2,1-2H3
InChI_3D	1S/C21H20O3/c1-21(2)8-7-14-10-18-16(12-20(14)24-21)9-15(11-19(18)23)13-3-5-17(22)6-4-13/h3-8,10,12,15,22H,9,11H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:20,21,1,2,3,4,13,14,16,5,17,6,9,8,18,10,12,7,15,11,19,24,22,23/E:(1,2)(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;d6s7;s6d8;s3d4;s8;d13;s7;s10;s15;s9s16s17;s14;s19;s19;d15;s11s19;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s24;/rC:-.0445,3.4168,0;1.5853,2.8218,0;.3002,4.361,0;1.93,3.766,0;-2.612,-.4992,0;-2.6146,1.512,0;-1.742,-.0006,0;-3.4787,-.0003,0;.5998,2.652,0;-1.7423,1.0075,0;-3.48,1.0053,0;1.2892,4.5405,0;-4.3479,-.4981,0;-5.2158,-.0003,0;-.8736,-.5016,0;-.8743,1.5146,0;;-.0004,1.0081,0;-5.2158,1.0053,0;-6.9386,.6981,0;-5.8207,2.6474,0;-.8746,-1.5016,0;-4.3479,1.5131,0;1.6322,5.4798,0;-.5369,3.3298,0;1.9057,2.438,0;-.0219,4.7434,0;2.4227,3.8509,0;-2.6125,-.9992,0;-2.6159,2.012,0;-4.3481,-.9981,0;-5.6485,-.2509,0;-1.1968,1.8967,0;-.5531,1.8978,0;.4924,.0866,0;.1703,-.4701,0;.492,.9211,0;-6.8509,.2059,0;-7.0264,1.1903,0;-7.4309,.6103,0;-6.2899,2.4746,0;-5.3515,2.8203,0;-5.9935,3.1166,0;1.3111,5.8631,0;
Duplicates	CHEMBL5198152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198152.sdf