CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190934 (104803)

Formula C₂₂H₂₈O₆

MW 388.46

InChIKey NEGCNVRPGPHOAR-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.4597

PSA 93.06

MR 107.914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.97176

PM7_Total_Energy_ev -4852.21477

PM7_Electronic_Energy_ev -42350.56689

PM7_Dipole_Debye 6.48006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 376.62

PM7_COSMO_Volue_cubic_ang 496.95

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.010563758389262

OPENEYE_Name (4~{E},8~{E})-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4,8-dimethyl-deca-4,8-dienoic acid

SMILES c12c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C(/CC/C=C(/CCC(=O)O)C)C)c(O)c2c(c1C)COC2=O

InChI 1/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/b13-8+,14-7+

AuxInfo 1/1/N:15,16,14,17,19,20,9,8,21,18,22,13,10,11,3,4,2,12,1,5,6,7,24,27,26,23,28,25/E:(23,24)/F:15,16,14,17,19,20,9,8,21,18,22,13,10,11,3,4,2,12,1,5,6,7,27,24,26,23,28,25/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;;w8;w9;;s2;s3;s10;s11;;s4s8;s9;s10s19;s11;s12s21;d7;d12;s7s13;s5;s12;s6s17;s8;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-1.7306,-1.0024,0;-4.3252,-3.5061,0;-1.7292,-2.0024,0;-4.3238,-4.5061,0;-1.7236,-6.0024,0;2.6938,1.3168,0;.868,2.5137,0;-.8625,-2.5012,0;-5.1891,-5.0073,0;-1.732,1.0008,0;-.8653,-.5012,0;-3.4599,-3.0049,0;-2.5946,-2.5036,0;-3.4571,-5.0049,0;-2.5904,-5.5036,0;3.0028,-1.2637,0;-.8583,-5.5012,0;3.2858,.5022,0;.8674,-1.4979,0;-1.7222,-7.0024,0;-.8675,1.5033,0;-2.164,-.753,0;-4.7586,-3.2567,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-.6131,-2.0678,0;-1.1119,-2.9346,0;-.4292,-2.7506,0;-5.4397,-4.5746,0;-4.9385,-5.4399,0;-5.6218,-5.2579,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.2093,-3.4375,0;-3.7105,-2.5722,0;-2.344,-2.9363,0;-2.8452,-2.071,0;-3.7065,-5.4382,0;-3.2077,-4.5715,0;-2.341,-5.0703,0;-2.8398,-5.937,0;.4343,-1.7477,0;-1.2889,-7.2518,0;

Duplicates ChEBI190934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.sdf

Formula	C₂₂H₂₈O₆
MW	388.46
InChIKey	NEGCNVRPGPHOAR-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.4597
PSA	93.06
MR	107.914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.97176
PM7_Total_Energy_ev	-4852.21477
PM7_Electronic_Energy_ev	-42350.56689
PM7_Dipole_Debye	6.48006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	376.62
PM7_COSMO_Volue_cubic_ang	496.95
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.010563758389262
OPENEYE_Name	(4~{E},8~{E})-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4,8-dimethyl-deca-4,8-dienoic acid
SMILES	c12c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C(/CC/C=C(/CCC(=O)O)C)C)c(O)c2c(c1C)COC2=O
InChI	1/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/b13-8+,14-7+
AuxInfo	1/1/N:15,16,14,17,19,20,9,8,21,18,22,13,10,11,3,4,2,12,1,5,6,7,24,27,26,23,28,25/E:(23,24)/F:15,16,14,17,19,20,9,8,21,18,22,13,10,11,3,4,2,12,1,5,6,7,27,24,26,23,28,25/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;;w8;w9;;s2;s3;s10;s11;;s4s8;s9;s10s19;s11;s12s21;d7;d12;s7s13;s5;s12;s6s17;s8;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-1.7306,-1.0024,0;-4.3252,-3.5061,0;-1.7292,-2.0024,0;-4.3238,-4.5061,0;-1.7236,-6.0024,0;2.6938,1.3168,0;.868,2.5137,0;-.8625,-2.5012,0;-5.1891,-5.0073,0;-1.732,1.0008,0;-.8653,-.5012,0;-3.4599,-3.0049,0;-2.5946,-2.5036,0;-3.4571,-5.0049,0;-2.5904,-5.5036,0;3.0028,-1.2637,0;-.8583,-5.5012,0;3.2858,.5022,0;.8674,-1.4979,0;-1.7222,-7.0024,0;-.8675,1.5033,0;-2.164,-.753,0;-4.7586,-3.2567,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-.6131,-2.0678,0;-1.1119,-2.9346,0;-.4292,-2.7506,0;-5.4397,-4.5746,0;-4.9385,-5.4399,0;-5.6218,-5.2579,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.2093,-3.4375,0;-3.7105,-2.5722,0;-2.344,-2.9363,0;-2.8452,-2.071,0;-3.7065,-5.4382,0;-3.2077,-4.5715,0;-2.341,-5.0703,0;-2.8398,-5.937,0;.4343,-1.7477,0;-1.2889,-7.2518,0;
Duplicates	ChEBI190934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190934.sdf