CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111911 (13012)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey HAFGXEJYVGRDJJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.1307

PSA 55.76

MR 112.019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.2081

PM7_Total_Energy_ev -4561.49163

PM7_Electronic_Energy_ev -40668.21665

PM7_Dipole_Debye 3.87326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 413.2

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.8295129960197807

OPENEYE_Name (2~{E},4~{E})-3-methyl-5-[2-(1,1,4,4,7-pentamethyltetralin-6-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid

SMILES c1c2c(cc(c1C3(OCCO3)C=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C

Canonical_SMILES C/C(=CC(=O)O)/C=C/C1(OCCO1)c1cc2c(cc1C)C(C)(C)CCC2(C)C

InChI 1/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+

AuxInfo 1/1/N:20,19,23,24,21,22,7,9,13,12,14,15,8,2,1,10,6,4,5,3,11,18,17,16,25,28,26,27/E:(3,4)(5,6)(11,12)(25,26)(27,28)/F:20,19,23,24,21,22,7,9,13,12,14,15,8,2,1,10,6,4,5,3,11,18,17,16,28,25,26,27/E:(3,4)(5,6)(11,12)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;w7;s7w8;s8;;s12;;s14;s4s9;s3s12;s5s13;s6;s10;s17;s17;s18;s18;d11;s14s16;s15s16;s11;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.8145,1.8178,0;1.8131,3.5621,0;3.3204,2.6823,0;1.814,1.8174,0;2.8186,3.5538,0;1.3132,2.6896,0;3.0135,-.7572,0;4.0293,-2.1601,0;2.9106,.2375,0;3.9264,-1.1655,0;3.2193,-2.7466,0;4.8264,3.5494,0;4.3245,4.421,0;;-.3065,.9519,0;1.3131,.9519,0;4.3205,2.6812,0;3.3168,4.4242,0;-.4368,2.6888,0;4.7364,-.579,0;5.9631,2.0777,0;4.1448,1.6967,0;2.3766,4.7649,0;3.6222,6.1473,0;2.3064,-2.3384,0;1.0014,0,0;.5007,1.5426,0;3.3222,-3.7413,0;3.0633,1.3841,0;1.5641,3.9957,0;2.6085,-1.0504,0;4.4857,-2.3643,0;3.3156,.5307,0;5.21,3.87,0;5.2084,3.2269,0;4.2389,4.9136,0;4.7946,4.5911,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.4365,2.1888,0;-.9368,2.6886,0;-.437,3.1888,0;5.0296,-.984,0;4.4432,-.174,0;5.1414,-.2858,0;6.1356,2.547,0;5.7907,1.6084,0;6.4325,1.9053,0;4.637,1.6089,0;3.6526,1.7846,0;4.0569,1.2045,0;2.2063,4.2948,0;2.547,5.235,0;1.9066,4.9352,0;3.1299,6.2346,0;4.1146,6.06,0;3.7095,6.6396,0;2.9172,-4.0345,0;

Duplicates CHEMBL111911

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	HAFGXEJYVGRDJJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.1307
PSA	55.76
MR	112.019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.2081
PM7_Total_Energy_ev	-4561.49163
PM7_Electronic_Energy_ev	-40668.21665
PM7_Dipole_Debye	3.87326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	413.2
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.8295129960197807
OPENEYE_Name	(2~{E},4~{E})-3-methyl-5-[2-(1,1,4,4,7-pentamethyltetralin-6-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid
SMILES	c1c2c(cc(c1C3(OCCO3)C=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
Canonical_SMILES	C/C(=CC(=O)O)/C=C/C1(OCCO1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChI	1/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+
AuxInfo	1/1/N:20,19,23,24,21,22,7,9,13,12,14,15,8,2,1,10,6,4,5,3,11,18,17,16,25,28,26,27/E:(3,4)(5,6)(11,12)(25,26)(27,28)/F:20,19,23,24,21,22,7,9,13,12,14,15,8,2,1,10,6,4,5,3,11,18,17,16,28,25,26,27/E:(3,4)(5,6)(11,12)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;w7;s7w8;s8;;s12;;s14;s4s9;s3s12;s5s13;s6;s10;s17;s17;s18;s18;d11;s14s16;s15s16;s11;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.8145,1.8178,0;1.8131,3.5621,0;3.3204,2.6823,0;1.814,1.8174,0;2.8186,3.5538,0;1.3132,2.6896,0;3.0135,-.7572,0;4.0293,-2.1601,0;2.9106,.2375,0;3.9264,-1.1655,0;3.2193,-2.7466,0;4.8264,3.5494,0;4.3245,4.421,0;;-.3065,.9519,0;1.3131,.9519,0;4.3205,2.6812,0;3.3168,4.4242,0;-.4368,2.6888,0;4.7364,-.579,0;5.9631,2.0777,0;4.1448,1.6967,0;2.3766,4.7649,0;3.6222,6.1473,0;2.3064,-2.3384,0;1.0014,0,0;.5007,1.5426,0;3.3222,-3.7413,0;3.0633,1.3841,0;1.5641,3.9957,0;2.6085,-1.0504,0;4.4857,-2.3643,0;3.3156,.5307,0;5.21,3.87,0;5.2084,3.2269,0;4.2389,4.9136,0;4.7946,4.5911,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.4365,2.1888,0;-.9368,2.6886,0;-.437,3.1888,0;5.0296,-.984,0;4.4432,-.174,0;5.1414,-.2858,0;6.1356,2.547,0;5.7907,1.6084,0;6.4325,1.9053,0;4.637,1.6089,0;3.6526,1.7846,0;4.0569,1.2045,0;2.2063,4.2948,0;2.547,5.235,0;1.9066,4.9352,0;3.1299,6.2346,0;4.1146,6.06,0;3.7095,6.6396,0;2.9172,-4.0345,0;
Duplicates	CHEMBL111911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111911.sdf