CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3362 (1202)

Formula C₄₀H₅₂O₂

MW 564.85

InChIKey FDSDTBUPSURDBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.95

logP 10.9638

PSA 34.14

MR 184.832

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66491

PM7_Total_Energy_ev -6204.08569

PM7_Electronic_Energy_ev -58475.37581

PM7_Dipole_Debye 5.78432

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.942

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 681.55

PM7_COSMO_Volue_cubic_ang 789.29

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 7.942

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 2.947013555749382

OPENEYE_Name 2,4,4-trimethyl-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

SMILES C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)CCC2(C)C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C

InChI 1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3

InChI_3D 1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,25,26,27,28,23,24,21,22,1,2,3,4,5,6,29,30,41,42/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;w7;w8;;w11;;;w13;w14;s11;s12;s13;s14;s9w19;s10w20;s15w17;s16w18;s5;s6;s25;s26;s3s27;s4s28;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:-.8675,-.4975,0;-13.4093,-12.767,0;-1.735,0,0;-13.4093,-11.767,0;;-14.2724,-13.272,0;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;0,1.0052,0;-15.1444,-12.772,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-14.2681,-14.272,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.1729,1.4744,0;.4922,.9174,0;-15.6374,-12.6885,0;-15.3131,-13.2426,0;-1.1896,1.8953,0;-.5454,1.8953,0;-15.3247,-11.2972,0;-15.6452,-11.8561,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6041,0;-15.7881,-10.2461,0;-15.7258,-9.5418,0;

Duplicates ChEBI3362;ChEBI181204

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.sdf

Formula	C₄₀H₅₂O₂
MW	564.85
InChIKey	FDSDTBUPSURDBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.95
logP	10.9638
PSA	34.14
MR	184.832
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66491
PM7_Total_Energy_ev	-6204.08569
PM7_Electronic_Energy_ev	-58475.37581
PM7_Dipole_Debye	5.78432
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.942
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	681.55
PM7_COSMO_Volue_cubic_ang	789.29
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	7.942
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	2.947013555749382
OPENEYE_Name	2,4,4-trimethyl-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILES	C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)CCC2(C)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C
InChI	1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3
InChI_3D	1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,25,26,27,28,23,24,21,22,1,2,3,4,5,6,29,30,41,42/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;w7;w8;;w11;;;w13;w14;s11;s12;s13;s14;s9w19;s10w20;s15w17;s16w18;s5;s6;s25;s26;s3s27;s4s28;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:-.8675,-.4975,0;-13.4093,-12.767,0;-1.735,0,0;-13.4093,-11.767,0;;-14.2724,-13.272,0;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;0,1.0052,0;-15.1444,-12.772,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-14.2681,-14.272,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.1729,1.4744,0;.4922,.9174,0;-15.6374,-12.6885,0;-15.3131,-13.2426,0;-1.1896,1.8953,0;-.5454,1.8953,0;-15.3247,-11.2972,0;-15.6452,-11.8561,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6041,0;-15.7881,-10.2461,0;-15.7258,-9.5418,0;
Duplicates	ChEBI3362;ChEBI181204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3362.sdf