CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112217 (13378)

Formula C₂₇H₃₄O₄

MW 422.56

InChIKey FNSWIAGNWXXPIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.67

logP 7.3782

PSA 48.67

MR 128.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.70487

PM7_Total_Energy_ev -4956.52242

PM7_Electronic_Energy_ev -39824.42426

PM7_Dipole_Debye 3.66837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 503.02

PM7_COSMO_Volue_cubic_ang 538.76

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.654367437284801

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

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

Canonical_SMILES CCCCCCOc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCCCCC

InChI 1/C27H34O4/c1-3-5-7-9-17-29-22-13-11-21(12-14-22)25-20-31-26-19-23(15-16-24(26)27(25)28)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3

InChI_3D 1S/C27H34O4/c1-3-5-7-9-17-29-22-13-11-21(12-14-22)25-20-31-26-19-23(15-16-24(26)27(25)28)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,24,25,1,2,4,5,6,3,26,27,7,13,8,11,12,9,14,10,15,28,30,31,29/E:(11,12)(13,14)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s10s13;s11s26;s12s27;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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;12.148,.968,0;-.5862,-2.9602,0;11.2806,.4703,0;-1.0888,-2.0957,0;10.4133,-.0273,0;-1.5914,-1.2311,0;9.5459,-.525,0;-2.094,-.3666,0;8.6786,-1.0227,0;-2.5966,.4979,0;7.8112,-1.5204,0;-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;12.3968,.5343,0;11.8991,1.4017,0;12.5817,1.2169,0;-1.0185,-3.2115,0;-.1539,-2.7089,0;-.3349,-3.3924,0;11.0318,.904,0;11.5295,.0367,0;-.6565,-1.8444,0;-1.521,-2.347,0;10.1644,.4063,0;10.6621,-.461,0;-1.1591,-.9798,0;-2.0236,-1.4824,0;9.2971,-.0914,0;9.7948,-.9587,0;-1.6617,-.1153,0;-2.5262,-.6179,0;8.4297,-.589,0;8.9274,-1.4564,0;-2.8479,.9302,0;-3.0288,.2466,0;8.06,-1.9541,0;7.5624,-1.0867,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL112217

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.sdf

Formula	C₂₇H₃₄O₄
MW	422.56
InChIKey	FNSWIAGNWXXPIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.67
logP	7.3782
PSA	48.67
MR	128.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.70487
PM7_Total_Energy_ev	-4956.52242
PM7_Electronic_Energy_ev	-39824.42426
PM7_Dipole_Debye	3.66837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	503.02
PM7_COSMO_Volue_cubic_ang	538.76
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.654367437284801
OPENEYE_Name	7-hexoxy-3-(4-hexoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC)OCCCCCC
Canonical_SMILES	CCCCCCOc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCCCCC
InChI	1/C27H34O4/c1-3-5-7-9-17-29-22-13-11-21(12-14-22)25-20-31-26-19-23(15-16-24(26)27(25)28)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
InChI_3D	1S/C27H34O4/c1-3-5-7-9-17-29-22-13-11-21(12-14-22)25-20-31-26-19-23(15-16-24(26)27(25)28)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,24,25,1,2,4,5,6,3,26,27,7,13,8,11,12,9,14,10,15,28,30,31,29/E:(11,12)(13,14)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s10s13;s11s26;s12s27;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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;12.148,.968,0;-.5862,-2.9602,0;11.2806,.4703,0;-1.0888,-2.0957,0;10.4133,-.0273,0;-1.5914,-1.2311,0;9.5459,-.525,0;-2.094,-.3666,0;8.6786,-1.0227,0;-2.5966,.4979,0;7.8112,-1.5204,0;-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;12.3968,.5343,0;11.8991,1.4017,0;12.5817,1.2169,0;-1.0185,-3.2115,0;-.1539,-2.7089,0;-.3349,-3.3924,0;11.0318,.904,0;11.5295,.0367,0;-.6565,-1.8444,0;-1.521,-2.347,0;10.1644,.4063,0;10.6621,-.461,0;-1.1591,-.9798,0;-2.0236,-1.4824,0;9.2971,-.0914,0;9.7948,-.9587,0;-1.6617,-.1153,0;-2.5262,-.6179,0;8.4297,-.589,0;8.9274,-1.4564,0;-2.8479,.9302,0;-3.0288,.2466,0;8.06,-1.9541,0;7.5624,-1.0867,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL112217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112217.sdf