CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188790 (103079)

Formula C₂₉H₃₄O₅

MW 462.58

InChIKey NJXISCJJBJNTTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.63

logP 7.3407

PSA 53.99

MR 136.155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.64951

PM7_Total_Energy_ev -5495.62433

PM7_Electronic_Energy_ev -52881.91172

PM7_Dipole_Debye 2.77879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 451.65

PM7_COSMO_Volue_cubic_ang 613.23

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.200083943978253

OPENEYE_Name (1~{E},14~{E})-1,15-bis(1,3-benzodioxol-5-yl)pentadeca-1,14-dien-8-one

SMILES c1cc2c(cc1C=CCCCCCC(=O)CCCCCC=Cc3ccc4c(c3)OCO4)OCO2

Canonical_SMILES O=C(CCCCC/C=C/c1ccc2c(c1)OCO2)CCCCC/C=C/c1ccc2c(c1)OCO2

InChI 1/C29H34O5/c30-25(13-9-5-1-3-7-11-23-15-17-26-28(19-23)33-21-31-26)14-10-6-2-4-8-12-24-16-18-27-29(20-24)34-22-32-27/h7-8,11-12,15-20H,1-6,9-10,13-14,21-22H2

InChI_3D 1S/C29H34O5/c30-25(13-9-5-1-3-7-11-23-15-17-26-28(19-23)33-21-31-26)14-10-6-2-4-8-12-24-16-18-27-29(20-24)34-22-32-27/h7-8,11-12,15-20H,1-6,9-10,13-14,21-22H2/b11-7+,12-8+

AuxInfo 1/0/N:24,25,20,21,28,29,15,16,26,27,13,14,22,23,1,2,3,4,5,6,18,19,7,8,17,9,10,11,12,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)(31,32)(33,34)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;;;;s15;s16;s17;s17;s20;s21;s22;s23;s24s26;s25s27;d17;s9s18;s10s19;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-4.3083,-13.516,0;.868,.5079,0;-4.3024,-14.5216,0;.868,-1.5037,0;-6.0445,-13.5158,0;0,-1.0058,0;-5.1793,-13.0131,0;1.736,0,0;-5.1763,-15.0194,0;1.736,-1.0071,0;-6.0485,-14.5158,0;-.8653,-1.507,0;-5.1807,-12.0131,0;-.8639,-2.507,0;-6.0475,-11.5143,0;-6.0559,-5.5143,0;3.2858,-.5036,0;-6.3873,-16.1098,0;-1.7292,-3.0082,0;-6.0489,-10.5143,0;-5.1905,-5.0131,0;-6.0545,-6.5143,0;-2.5946,-3.5094,0;-6.0503,-9.5143,0;-4.3252,-4.5119,0;-6.0531,-7.5143,0;-3.4599,-4.0107,0;-6.0517,-8.5143,0;-6.9226,-5.0155,0;2.6938,.311,0;-5.3858,-16.0044,0;2.6938,-1.3184,0;-6.7969,-15.1897,0;-.4337,.2487,0;-3.876,-13.2647,0;.868,1.0079,0;-3.8694,-14.7716,0;.8677,-2.0037,0;-6.4774,-13.2656,0;-1.2987,-1.2576,0;-4.7481,-11.7625,0;-.4306,-2.7564,0;-6.4801,-11.7649,0;3.6573,-.169,0;3.6574,-.8382,0;-6.2833,-16.5988,0;-6.8628,-16.2643,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.5489,-10.515,0;-5.5489,-10.5136,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-5.5545,-6.5136,0;-6.5545,-6.515,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-6.5503,-9.515,0;-5.5503,-9.5136,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;-5.5531,-7.5136,0;-6.5531,-7.515,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-6.5517,-8.515,0;-5.5517,-8.5136,0;

Duplicates ChEBI188790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.sdf

Formula	C₂₉H₃₄O₅
MW	462.58
InChIKey	NJXISCJJBJNTTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.63
logP	7.3407
PSA	53.99
MR	136.155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.64951
PM7_Total_Energy_ev	-5495.62433
PM7_Electronic_Energy_ev	-52881.91172
PM7_Dipole_Debye	2.77879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	451.65
PM7_COSMO_Volue_cubic_ang	613.23
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.200083943978253
OPENEYE_Name	(1~{E},14~{E})-1,15-bis(1,3-benzodioxol-5-yl)pentadeca-1,14-dien-8-one
SMILES	c1cc2c(cc1C=CCCCCCC(=O)CCCCCC=Cc3ccc4c(c3)OCO4)OCO2
Canonical_SMILES	O=C(CCCCC/C=C/c1ccc2c(c1)OCO2)CCCCC/C=C/c1ccc2c(c1)OCO2
InChI	1/C29H34O5/c30-25(13-9-5-1-3-7-11-23-15-17-26-28(19-23)33-21-31-26)14-10-6-2-4-8-12-24-16-18-27-29(20-24)34-22-32-27/h7-8,11-12,15-20H,1-6,9-10,13-14,21-22H2
InChI_3D	1S/C29H34O5/c30-25(13-9-5-1-3-7-11-23-15-17-26-28(19-23)33-21-31-26)14-10-6-2-4-8-12-24-16-18-27-29(20-24)34-22-32-27/h7-8,11-12,15-20H,1-6,9-10,13-14,21-22H2/b11-7+,12-8+
AuxInfo	1/0/N:24,25,20,21,28,29,15,16,26,27,13,14,22,23,1,2,3,4,5,6,18,19,7,8,17,9,10,11,12,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)(31,32)(33,34)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;;;;s15;s16;s17;s17;s20;s21;s22;s23;s24s26;s25s27;d17;s9s18;s10s19;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-4.3083,-13.516,0;.868,.5079,0;-4.3024,-14.5216,0;.868,-1.5037,0;-6.0445,-13.5158,0;0,-1.0058,0;-5.1793,-13.0131,0;1.736,0,0;-5.1763,-15.0194,0;1.736,-1.0071,0;-6.0485,-14.5158,0;-.8653,-1.507,0;-5.1807,-12.0131,0;-.8639,-2.507,0;-6.0475,-11.5143,0;-6.0559,-5.5143,0;3.2858,-.5036,0;-6.3873,-16.1098,0;-1.7292,-3.0082,0;-6.0489,-10.5143,0;-5.1905,-5.0131,0;-6.0545,-6.5143,0;-2.5946,-3.5094,0;-6.0503,-9.5143,0;-4.3252,-4.5119,0;-6.0531,-7.5143,0;-3.4599,-4.0107,0;-6.0517,-8.5143,0;-6.9226,-5.0155,0;2.6938,.311,0;-5.3858,-16.0044,0;2.6938,-1.3184,0;-6.7969,-15.1897,0;-.4337,.2487,0;-3.876,-13.2647,0;.868,1.0079,0;-3.8694,-14.7716,0;.8677,-2.0037,0;-6.4774,-13.2656,0;-1.2987,-1.2576,0;-4.7481,-11.7625,0;-.4306,-2.7564,0;-6.4801,-11.7649,0;3.6573,-.169,0;3.6574,-.8382,0;-6.2833,-16.5988,0;-6.8628,-16.2643,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.5489,-10.515,0;-5.5489,-10.5136,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-5.5545,-6.5136,0;-6.5545,-6.515,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-6.5503,-9.515,0;-5.5503,-9.5136,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;-5.5531,-7.5136,0;-6.5531,-7.515,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-6.5517,-8.515,0;-5.5517,-8.5136,0;
Duplicates	ChEBI188790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188790.sdf