CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6357 (2763)

Formula C₄₀H₅₆O₂

MW 568.88

InChIKey BIPAHAFBQLWRMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.91

logP 10.2592

PSA 40.46

MR 186.756

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.75562

PM7_Total_Energy_ev -6258.06555

PM7_Electronic_Energy_ev -60527.23716

PM7_Dipole_Debye 1.51533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 690.78

PM7_COSMO_Volue_cubic_ang 809.18

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 2.675343644544432

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

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2C(=CC(CC2(C)C)O)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C

InChI 1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3

InChI_3D 1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1

AuxInfo 1/0/N:33,34,35,36,31,32,37,38,39,40,5,6,7,8,11,12,9,10,13,14,15,16,17,18,1,2,23,24,19,20,21,22,3,4,25,26,27,28,29,30,41,42/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;w7;w8;s5;s6;s7;s8;;;w15;w16;s9w11;s10w12;w13s15;w14s16;;;s1s23;s2s24;s3s17;s4s18;s23s27;s24s28;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;s25;s26;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;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;s41;s42;/rC:;-3.2854,-6.5362,0;-.8675,.4975,0;-4.2704,-6.3636,0;-7.7587,.2736,0;-8.0989,-.6668,0;-5.1095,2.5055,0;-7.4907,-4.077,0;-5.4497,1.5651,0;-7.1505,-3.1367,0;-6.7743,.4492,0;-7.4546,-1.4315,0;-4.125,2.6811,0;-6.8464,-4.8418,0;-2.4963,2.0919,0;-6.5423,-6.547,0;-1.852,1.3271,0;-5.5578,-6.3714,0;-6.4341,1.3896,0;-7.7948,-2.3719,0;-3.4807,1.9163,0;-7.1866,-5.7822,0;.8675,1.5027,0;-3.58,-8.2462,0;.8675,.4975,0;-2.9369,-7.4736,0;-.8675,1.5027,0;-4.9135,-7.1362,0;0,2.0104,0;-4.5716,-8.0814,0;-2.3818,-.3797,0;-4.873,-4.7206,0;-7.0784,2.1543,0;-8.7793,-2.5475,0;-3.8209,.9759,0;-8.171,-5.9578,0;-1.1275,3.3488,0;1.1275,3.3488,0;-6.2944,-8.3886,0;-4.5613,-9.8313,0;2.5912,.7997,0;-1.8055,-8.8086,0;0,-.5,0;-2.9655,-6.152,0;-8.0809,.656,0;-8.5912,-.7546,0;-5.4316,2.8879,0;-7.9829,-4.1648,0;-5.1275,1.1827,0;-6.6583,-3.0489,0;-6.4521,.0668,0;-6.9624,-1.3437,0;-3.9549,3.1513,0;-6.3542,-4.754,0;-2.3262,2.5621,0;-6.7123,-7.0171,0;-2.0221,.8569,0;-5.3877,-5.9012,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7473,-8.7173,0;-3.1456,-8.4936,0;1.0376,.0273,0;-2.5054,-7.2211,0;-1.0404,1.9719,0;-5.3465,-7.3862,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-4.4036,-4.5484,0;-5.3424,-4.8928,0;-5.0452,-4.2512,0;-6.696,2.4765,0;-7.4608,1.8322,0;-7.4006,2.5367,0;-8.6915,-3.0397,0;-8.8671,-2.0553,0;-9.2715,-2.6353,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-8.0832,-6.45,0;-8.2588,-5.4655,0;-8.6633,-6.0456,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-6.3822,-7.8964,0;-6.2066,-8.8809,0;-6.7866,-8.4764,0;-5.0612,-9.8343,0;-4.0613,-9.8284,0;-4.5583,-10.3313,0;2.9122,.4164,0;-1.3135,-8.7194,0;

Duplicates ChEBI6357;ChEBI35326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.sdf

Formula	C₄₀H₅₆O₂
MW	568.88
InChIKey	BIPAHAFBQLWRMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.91
logP	10.2592
PSA	40.46
MR	186.756
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.75562
PM7_Total_Energy_ev	-6258.06555
PM7_Electronic_Energy_ev	-60527.23716
PM7_Dipole_Debye	1.51533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	690.78
PM7_COSMO_Volue_cubic_ang	809.18
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	2.675343644544432
OPENEYE_Name	(1~{R},4~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2C(=CC(CC2(C)C)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
InChI	1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3
InChI_3D	1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1
AuxInfo	1/0/N:33,34,35,36,31,32,37,38,39,40,5,6,7,8,11,12,9,10,13,14,15,16,17,18,1,2,23,24,19,20,21,22,3,4,25,26,27,28,29,30,41,42/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;w7;w8;s5;s6;s7;s8;;;w15;w16;s9w11;s10w12;w13s15;w14s16;;;s1s23;s2s24;s3s17;s4s18;s23s27;s24s28;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;s25;s26;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;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;s41;s42;/rC:;-3.2854,-6.5362,0;-.8675,.4975,0;-4.2704,-6.3636,0;-7.7587,.2736,0;-8.0989,-.6668,0;-5.1095,2.5055,0;-7.4907,-4.077,0;-5.4497,1.5651,0;-7.1505,-3.1367,0;-6.7743,.4492,0;-7.4546,-1.4315,0;-4.125,2.6811,0;-6.8464,-4.8418,0;-2.4963,2.0919,0;-6.5423,-6.547,0;-1.852,1.3271,0;-5.5578,-6.3714,0;-6.4341,1.3896,0;-7.7948,-2.3719,0;-3.4807,1.9163,0;-7.1866,-5.7822,0;.8675,1.5027,0;-3.58,-8.2462,0;.8675,.4975,0;-2.9369,-7.4736,0;-.8675,1.5027,0;-4.9135,-7.1362,0;0,2.0104,0;-4.5716,-8.0814,0;-2.3818,-.3797,0;-4.873,-4.7206,0;-7.0784,2.1543,0;-8.7793,-2.5475,0;-3.8209,.9759,0;-8.171,-5.9578,0;-1.1275,3.3488,0;1.1275,3.3488,0;-6.2944,-8.3886,0;-4.5613,-9.8313,0;2.5912,.7997,0;-1.8055,-8.8086,0;0,-.5,0;-2.9655,-6.152,0;-8.0809,.656,0;-8.5912,-.7546,0;-5.4316,2.8879,0;-7.9829,-4.1648,0;-5.1275,1.1827,0;-6.6583,-3.0489,0;-6.4521,.0668,0;-6.9624,-1.3437,0;-3.9549,3.1513,0;-6.3542,-4.754,0;-2.3262,2.5621,0;-6.7123,-7.0171,0;-2.0221,.8569,0;-5.3877,-5.9012,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7473,-8.7173,0;-3.1456,-8.4936,0;1.0376,.0273,0;-2.5054,-7.2211,0;-1.0404,1.9719,0;-5.3465,-7.3862,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-4.4036,-4.5484,0;-5.3424,-4.8928,0;-5.0452,-4.2512,0;-6.696,2.4765,0;-7.4608,1.8322,0;-7.4006,2.5367,0;-8.6915,-3.0397,0;-8.8671,-2.0553,0;-9.2715,-2.6353,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-8.0832,-6.45,0;-8.2588,-5.4655,0;-8.6633,-6.0456,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-6.3822,-7.8964,0;-6.2066,-8.8809,0;-6.7866,-8.4764,0;-5.0612,-9.8343,0;-4.0613,-9.8284,0;-4.5583,-10.3313,0;2.9122,.4164,0;-1.3135,-8.7194,0;
Duplicates	ChEBI6357;ChEBI35326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6357.sdf