CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197814 (2540711)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey PCGPJCTUZODOJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.1947

PSA 66.76

MR 96.9495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.84297

PM7_Total_Energy_ev -4030.5289

PM7_Electronic_Energy_ev -30295.89465

PM7_Dipole_Debye 3.83126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 351.24

PM7_COSMO_Volue_cubic_ang 397.52

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.6438371040723982

OPENEYE_Name (8~{S})-8-(3,4-dihydroxyphenyl)-2,2-dimethyl-8,9-dihydro-7~{H}-benzo[g]chromen-6-one

SMILES c1cc(c(cc1C2Cc3cc4c(cc3C(=O)C2)C=CC(O4)(C)C)O)O

Canonical_SMILES O=C1C[C@H](Cc2c1cc1C=CC(Oc1c2)(C)C)c1ccc(c(c1)O)O

InChI 1/C21H20O4/c1-21(2)6-5-13-8-16-15(11-20(13)25-21)7-14(10-18(16)23)12-3-4-17(22)19(24)9-12/h3-6,8-9,11,14,22,24H,7,10H2,1-2H3

InChI_3D 1S/C21H20O4/c1-21(2)6-5-13-8-16-15(11-20(13)25-21)7-14(10-18(16)23)12-3-4-17(22)19(24)9-12/h3-6,8-9,11,14,22,24H,7,10H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:20,21,1,2,13,14,16,3,5,17,4,8,7,18,9,6,11,15,12,10,19,24,22,25,23/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1d5;d4s6;s4d7;s2;s5d11;s7;d13;s6;s9;s15;s8s16s17;s14;s19;s19;d15;s10s19;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;/rC:-.0412,3.4196,0;.2977,4.3605,0;-2.612,-.4992,0;-2.6146,1.512,0;1.5896,2.827,0;-1.742,-.0006,0;-3.4787,-.0003,0;.5998,2.652,0;-1.7423,1.0075,0;-3.48,1.0053,0;1.2875,4.5355,0;1.9385,3.7696,0;-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;1.6263,5.4763,0;2.9232,3.9437,0;-.5335,3.3325,0;-.0244,4.7429,0;-2.6125,-.9992,0;-2.6159,2.012,0;1.91,2.4432,0;-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;1.3036,5.8583,0;3.094,4.4137,0;

Duplicates CHEMBL5197814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	PCGPJCTUZODOJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.1947
PSA	66.76
MR	96.9495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.84297
PM7_Total_Energy_ev	-4030.5289
PM7_Electronic_Energy_ev	-30295.89465
PM7_Dipole_Debye	3.83126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	351.24
PM7_COSMO_Volue_cubic_ang	397.52
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.6438371040723982
OPENEYE_Name	(8~{S})-8-(3,4-dihydroxyphenyl)-2,2-dimethyl-8,9-dihydro-7~{H}-benzo[g]chromen-6-one
SMILES	c1cc(c(cc1C2Cc3cc4c(cc3C(=O)C2)C=CC(O4)(C)C)O)O
Canonical_SMILES	O=C1C[C@H](Cc2c1cc1C=CC(Oc1c2)(C)C)c1ccc(c(c1)O)O
InChI	1/C21H20O4/c1-21(2)6-5-13-8-16-15(11-20(13)25-21)7-14(10-18(16)23)12-3-4-17(22)19(24)9-12/h3-6,8-9,11,14,22,24H,7,10H2,1-2H3
InChI_3D	1S/C21H20O4/c1-21(2)6-5-13-8-16-15(11-20(13)25-21)7-14(10-18(16)23)12-3-4-17(22)19(24)9-12/h3-6,8-9,11,14,22,24H,7,10H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:20,21,1,2,13,14,16,3,5,17,4,8,7,18,9,6,11,15,12,10,19,24,22,25,23/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1d5;d4s6;s4d7;s2;s5d11;s7;d13;s6;s9;s15;s8s16s17;s14;s19;s19;d15;s10s19;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;/rC:-.0412,3.4196,0;.2977,4.3605,0;-2.612,-.4992,0;-2.6146,1.512,0;1.5896,2.827,0;-1.742,-.0006,0;-3.4787,-.0003,0;.5998,2.652,0;-1.7423,1.0075,0;-3.48,1.0053,0;1.2875,4.5355,0;1.9385,3.7696,0;-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;1.6263,5.4763,0;2.9232,3.9437,0;-.5335,3.3325,0;-.0244,4.7429,0;-2.6125,-.9992,0;-2.6159,2.012,0;1.91,2.4432,0;-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;1.3036,5.8583,0;3.094,4.4137,0;
Duplicates	CHEMBL5197814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197814.sdf