CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110472 (11318)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey UDDYOFMACJTBDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.1247

PSA 59.67

MR 100.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.2577

PM7_Total_Energy_ev -4057.14279

PM7_Electronic_Energy_ev -29134.05168

PM7_Dipole_Debye 4.70567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 383.26

PM7_COSMO_Volue_cubic_ang 412.3

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.7891969111969113

OPENEYE_Name 7-hexoxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC)O

Canonical_SMILES CCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C21H22O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h6-11,13-14,22H,2-5,12H2,1H3

InChI_3D 1S/C21H22O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h6-11,13-14,22H,2-5,12H2,1H3

AuxInfo 1/0/N:16,17,18,19,20,1,2,4,5,6,3,21,7,13,8,11,12,9,14,10,15,24,22,25,23/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.5862,-2.9602,0;-1.0888,-2.0957,0;-1.5914,-1.2311,0;-2.094,-.3666,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-1.0185,-3.2115,0;-.1539,-2.7089,0;-.3349,-3.3924,0;-.6565,-1.8444,0;-1.521,-2.347,0;-1.1591,-.9798,0;-2.0236,-1.4824,0;-1.6617,-.1153,0;-2.5262,-.6179,0;-2.8479,.9302,0;-3.0288,.2466,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;

Duplicates CHEMBL110472

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	UDDYOFMACJTBDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.1247
PSA	59.67
MR	100.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.2577
PM7_Total_Energy_ev	-4057.14279
PM7_Electronic_Energy_ev	-29134.05168
PM7_Dipole_Debye	4.70567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	383.26
PM7_COSMO_Volue_cubic_ang	412.3
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.7891969111969113
OPENEYE_Name	7-hexoxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC)O
Canonical_SMILES	CCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C21H22O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h6-11,13-14,22H,2-5,12H2,1H3
InChI_3D	1S/C21H22O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h6-11,13-14,22H,2-5,12H2,1H3
AuxInfo	1/0/N:16,17,18,19,20,1,2,4,5,6,3,21,7,13,8,11,12,9,14,10,15,24,22,25,23/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.5862,-2.9602,0;-1.0888,-2.0957,0;-1.5914,-1.2311,0;-2.094,-.3666,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-1.0185,-3.2115,0;-.1539,-2.7089,0;-.3349,-3.3924,0;-.6565,-1.8444,0;-1.521,-2.347,0;-1.1591,-.9798,0;-2.0236,-1.4824,0;-1.6617,-.1153,0;-2.5262,-.6179,0;-2.8479,.9302,0;-3.0288,.2466,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;
Duplicates	CHEMBL110472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110472.sdf