CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188737 (103033)

Formula C₂₇H₃₂O₄

MW 420.55

InChIKey UQVKETMBFLZESD-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 6.4284

PSA 71.44

MR 126.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.33375

PM7_Total_Energy_ev -4929.50524

PM7_Electronic_Energy_ev -45705.24197

PM7_Dipole_Debye 3.11835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.75

PM7_COSMO_Area_square_ang 424.42

PM7_COSMO_Volue_cubic_ang 564.03

PM7_Electron_Affinity_ev 1.75

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.5055

PM7_Electronigativity_ev 5.5055

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 4.035485321528425

OPENEYE_Name (2~{E},6~{E})-6-methyl-9-(7-methyl-5,8-dioxo-2-naphthyl)-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

SMILES c1cc(cc2c1C(=O)C=C(C2=O)C)CCC=C(C)CCC=C(C(=O)O)CCC=C(C)C

Canonical_SMILES C/C(=CCCc1ccc2c(c1)C(=O)C(=CC2=O)C)/CC/C=C(/C(=O)O)CCC=C(C)C

InChI 1/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)26(29)20(4)16-25(23)28/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)26(29)20(4)16-25(23)28/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/b19-9+,22-13+

AuxInfo 1/1/N:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,8,9,17,28,29,30,31/E:(1,2)(30,31)/F:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,8,9,17,28,29,31,30/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;;;;w11;d12;w13;s14;s10;s15;s15;s16;s6;s11;s13s22;s12;s14s25;s16s23;d8;d9;d17;s17;s1;s2;s3;s7;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-3.4583,-1.0043,0;-4.3142,-4.5068,0;-2.6024,2.4982,0;-4.3229,-1.5068,0;-3.4467,-5.0043,0;-3.467,1.9957,0;-5.1903,-1.0093,0;4.3394,1.5081,0;-2.5822,-4.5018,0;-3.4438,-6.0043,0;-4.3344,2.4932,0;-.8675,1.5032,0;-3.4612,-.0043,0;-1.7349,2.0007,0;-4.3171,-3.5068,0;-4.32,-2.5068,0;-3.4641,.9957,0;2.6037,-1.4989,0;2.5985,2.5124,0;-6.0549,-1.5118,0;-5.1932,-.0093,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-3.0246,-1.2531,0;-4.7465,-4.7581,0;-2.6039,2.9982,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;-2.8334,-4.0695,0;-2.3309,-4.9341,0;-2.1499,-4.2505,0;-2.9438,-6.0028,0;-3.9438,-6.0057,0;-3.4424,-6.5043,0;-4.0857,2.9269,0;-4.5832,2.0594,0;-4.7682,2.7419,0;-.6187,1.9369,0;-1.1162,1.0695,0;-2.9612,-.0029,0;-3.9612,-.0058,0;-1.9837,1.567,0;-1.4862,2.4344,0;-3.8171,-3.5054,0;-4.8171,-3.5083,0;-4.82,-2.5083,0;-3.82,-2.5054,0;-3.9641,.9942,0;-2.9641,.9971,0;-5.627,.2394,0;

Duplicates ChEBI188737

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.sdf

Formula	C₂₇H₃₂O₄
MW	420.55
InChIKey	UQVKETMBFLZESD-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	6.4284
PSA	71.44
MR	126.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.33375
PM7_Total_Energy_ev	-4929.50524
PM7_Electronic_Energy_ev	-45705.24197
PM7_Dipole_Debye	3.11835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.75
PM7_COSMO_Area_square_ang	424.42
PM7_COSMO_Volue_cubic_ang	564.03
PM7_Electron_Affinity_ev	1.75
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.5055
PM7_Electronigativity_ev	5.5055
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	4.035485321528425
OPENEYE_Name	(2~{E},6~{E})-6-methyl-9-(7-methyl-5,8-dioxo-2-naphthyl)-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILES	c1cc(cc2c1C(=O)C=C(C2=O)C)CCC=C(C)CCC=C(C(=O)O)CCC=C(C)C
Canonical_SMILES	C/C(=CCCc1ccc2c(c1)C(=O)C(=CC2=O)C)/CC/C=C(/C(=O)O)CCC=C(C)C
InChI	1/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)26(29)20(4)16-25(23)28/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)26(29)20(4)16-25(23)28/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/b19-9+,22-13+
AuxInfo	1/1/N:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,8,9,17,28,29,30,31/E:(1,2)(30,31)/F:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,8,9,17,28,29,31,30/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;;;;w11;d12;w13;s14;s10;s15;s15;s16;s6;s11;s13s22;s12;s14s25;s16s23;d8;d9;d17;s17;s1;s2;s3;s7;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-3.4583,-1.0043,0;-4.3142,-4.5068,0;-2.6024,2.4982,0;-4.3229,-1.5068,0;-3.4467,-5.0043,0;-3.467,1.9957,0;-5.1903,-1.0093,0;4.3394,1.5081,0;-2.5822,-4.5018,0;-3.4438,-6.0043,0;-4.3344,2.4932,0;-.8675,1.5032,0;-3.4612,-.0043,0;-1.7349,2.0007,0;-4.3171,-3.5068,0;-4.32,-2.5068,0;-3.4641,.9957,0;2.6037,-1.4989,0;2.5985,2.5124,0;-6.0549,-1.5118,0;-5.1932,-.0093,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-3.0246,-1.2531,0;-4.7465,-4.7581,0;-2.6039,2.9982,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;-2.8334,-4.0695,0;-2.3309,-4.9341,0;-2.1499,-4.2505,0;-2.9438,-6.0028,0;-3.9438,-6.0057,0;-3.4424,-6.5043,0;-4.0857,2.9269,0;-4.5832,2.0594,0;-4.7682,2.7419,0;-.6187,1.9369,0;-1.1162,1.0695,0;-2.9612,-.0029,0;-3.9612,-.0058,0;-1.9837,1.567,0;-1.4862,2.4344,0;-3.8171,-3.5054,0;-4.8171,-3.5083,0;-4.82,-2.5083,0;-3.82,-2.5054,0;-3.9641,.9942,0;-2.9641,.9971,0;-5.627,.2394,0;
Duplicates	ChEBI188737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188737.sdf