CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111271_s0 (12260)

Formula C₃₀H₃₃FO₆

MW 508.59

InChIKey BGISIBTWPYOJAU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.57

logP 6.9768

PSA 74.22

MR 139.997

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.08502

PM7_Total_Energy_ev -6367.39761

PM7_Electronic_Energy_ev -62837.4448

PM7_Dipole_Debye 3.90863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 461.34

PM7_COSMO_Volue_cubic_ang 643.97

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.1892473513831665

OPENEYE_Name (2~{S})-2-ethyl-7-[3-[4-(4-fluorophenoxy)-2-propyl-phenoxy]propoxy]chromane-2-carboxylic acid

SMILES c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3CCC)Oc4ccc(cc4)F

Canonical_SMILES CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccc(cc1)F

InChI 1/C30H33FO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H33FO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)/t30-/m0/s1

AuxInfo 1/1/N:24,23,27,26,28,25,1,7,8,2,5,6,3,4,20,21,29,30,9,10,11,12,18,14,16,15,17,13,19,22,37,31,33,35,36,34,32/E:(8,9)(11,12)(32,33)/F:24,23,27,26,28,25,1,7,8,2,5,6,3,4,20,21,29,30,9,10,11,12,18,14,16,15,17,13,19,22,37,33,31,35,36,34,32/E:(8,9)(11,12)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;s1;s9;s10d11;s5d6;s3d9;s2d10;s4d12;s7d8;;s11;s20;s19s21;;;s12;s22s23;s24s25;;s28;s28;d19;s13s22;s19;s14s15;s16s29;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:.868,-.4978,0;;-3.8289,-4.1313,0;-3.3289,-3.2593,0;-4.9467,-7.378,0;-3.4468,-6.506,0;-4.4415,-8.247,0;-2.9416,-7.375,0;-5.334,-3.2683,0;.868,1.5138,0;1.736,-.0012,0;-4.8341,-2.3963,0;1.7374,1.0057,0;-4.4468,-6.5119,0;-4.8289,-4.1314,0;0,1.0057,0;-3.829,-2.3874,0;-3.4364,-8.2499,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-6.3495,.1928,0;-5.3392,-1.5333,0;4.0803,2.6463,0;-5.8443,-.6702,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;5.5404,-.2443,0;2.6052,1.5109,0;5.8445,1.4609,0;-5.3263,-4.9989,0;-.8675,1.5031,0;-2.9585,-.8692,0;-2.9338,-9.1144,0;.8677,-.9978,0;-.4327,-.2506,0;-3.5782,-4.564,0;-2.8289,-3.2593,0;-5.4467,-7.3787,0;-3.1987,-6.0718,0;-4.6915,-8.68,0;-2.4416,-7.372,0;-5.834,-3.2706,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9555,3.7573,0;4.8943,3.4128,0;4.5972,4.0544,0;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;3.611,2.8185,0;4.5497,2.474,0;-6.2759,-.9228,0;-5.4128,-.4177,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7124,.4276,0;-3.8934,-.256,0;6.3367,1.3731,0;

Duplicates CHEMBL111271_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.sdf

Formula	C₃₀H₃₃FO₆
MW	508.59
InChIKey	BGISIBTWPYOJAU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.57
logP	6.9768
PSA	74.22
MR	139.997
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.08502
PM7_Total_Energy_ev	-6367.39761
PM7_Electronic_Energy_ev	-62837.4448
PM7_Dipole_Debye	3.90863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	461.34
PM7_COSMO_Volue_cubic_ang	643.97
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.1892473513831665
OPENEYE_Name	(2~{S})-2-ethyl-7-[3-[4-(4-fluorophenoxy)-2-propyl-phenoxy]propoxy]chromane-2-carboxylic acid
SMILES	c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3CCC)Oc4ccc(cc4)F
Canonical_SMILES	CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccc(cc1)F
InChI	1/C30H33FO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H33FO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)/t30-/m0/s1
AuxInfo	1/1/N:24,23,27,26,28,25,1,7,8,2,5,6,3,4,20,21,29,30,9,10,11,12,18,14,16,15,17,13,19,22,37,31,33,35,36,34,32/E:(8,9)(11,12)(32,33)/F:24,23,27,26,28,25,1,7,8,2,5,6,3,4,20,21,29,30,9,10,11,12,18,14,16,15,17,13,19,22,37,33,31,35,36,34,32/E:(8,9)(11,12)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;s1;s9;s10d11;s5d6;s3d9;s2d10;s4d12;s7d8;;s11;s20;s19s21;;;s12;s22s23;s24s25;;s28;s28;d19;s13s22;s19;s14s15;s16s29;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:.868,-.4978,0;;-3.8289,-4.1313,0;-3.3289,-3.2593,0;-4.9467,-7.378,0;-3.4468,-6.506,0;-4.4415,-8.247,0;-2.9416,-7.375,0;-5.334,-3.2683,0;.868,1.5138,0;1.736,-.0012,0;-4.8341,-2.3963,0;1.7374,1.0057,0;-4.4468,-6.5119,0;-4.8289,-4.1314,0;0,1.0057,0;-3.829,-2.3874,0;-3.4364,-8.2499,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-6.3495,.1928,0;-5.3392,-1.5333,0;4.0803,2.6463,0;-5.8443,-.6702,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;5.5404,-.2443,0;2.6052,1.5109,0;5.8445,1.4609,0;-5.3263,-4.9989,0;-.8675,1.5031,0;-2.9585,-.8692,0;-2.9338,-9.1144,0;.8677,-.9978,0;-.4327,-.2506,0;-3.5782,-4.564,0;-2.8289,-3.2593,0;-5.4467,-7.3787,0;-3.1987,-6.0718,0;-4.6915,-8.68,0;-2.4416,-7.372,0;-5.834,-3.2706,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9555,3.7573,0;4.8943,3.4128,0;4.5972,4.0544,0;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;3.611,2.8185,0;4.5497,2.474,0;-6.2759,-.9228,0;-5.4128,-.4177,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7124,.4276,0;-3.8934,-.256,0;6.3367,1.3731,0;
Duplicates	CHEMBL111271_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111271_s0.sdf