CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186793_t0 (101279)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey JKMGDISLOMKFOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.98

logP 9.5823

PSA 57.53

MR 186.956

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10218

PM7_Total_Energy_ev -6526.29564

PM7_Electronic_Energy_ev -62837.28631

PM7_Dipole_Debye 4.09134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 694.25

PM7_COSMO_Volue_cubic_ang 816

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 2.8794190060966964

OPENEYE_Name (6~{S})-6-hydroxy-3-[(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]-2,4,4-trimethyl-cyclohex-2-en-1-one

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

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

InChI 1/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3

InChI_3D 1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-/m0/s1

AuxInfo 1/0/N:35,34,36,33,32,31,39,40,37,38,9,8,11,10,15,14,13,12,17,16,18,7,19,6,1,24,25,22,21,23,20,4,2,26,27,3,28,5,30,29,42,43,41/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s2;s3;w6;;w8;;;w10;w11;s8;s9;s10;s11;;w18;s7w16;s12w14;s13w15;w17s18;;;s1s24;s4s19;s5s25;s3s25;s24s27;s2;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;s28;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;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;s42;s43;/rC:;-5.0732,-6.9455,0;-4.7344,-6.0046,0;-.8675,.4975,0;-4.4322,-7.7131,0;-5.8619,-4.6662,0;-6.8464,-4.8418,0;-8.403,1.0384,0;-8.0629,1.9787,0;-7.7948,-2.3719,0;-5.1095,2.5055,0;-7.4546,-1.4315,0;-5.7538,3.2703,0;-7.7587,.2736,0;-7.0784,2.1543,0;-7.1505,-3.1367,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-7.4907,-4.077,0;-8.0989,-.6668,0;-6.7382,3.0947,0;-3.4807,1.9163,0;.8675,1.5027,0;-3.0935,-6.5954,0;.8675,.4975,0;-.8675,1.5027,0;-3.4424,-7.538,0;-3.7446,-5.8295,0;0,2.0104,0;-6.0579,-7.1196,0;-2.3818,-.3797,0;-8.4751,-4.2526,0;-9.0834,-.8423,0;-7.3825,3.8595,0;-3.8209,.9759,0;-4.0889,-4.8907,0;-2.2329,-4.9478,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.7751,-8.6525,0;2.5912,.7997,0;-1.72,-7.8478,0;0,-.5,0;-5.6918,-4.1961,0;-7.0165,-5.312,0;-8.8953,.9506,0;-8.385,2.3611,0;-8.287,-2.4597,0;-5.2796,2.0353,0;-6.9624,-1.3437,0;-5.5837,3.7405,0;-7.2665,.3614,0;-6.7563,1.7719,0;-6.6583,-3.0489,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7731,-6.2115,0;-2.6609,-6.846,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.4431,-8.038,0;-5.9709,-7.612,0;-6.145,-6.6273,0;-6.5503,-7.2067,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-8.3874,-4.7449,0;-8.5629,-3.7604,0;-8.9674,-4.3404,0;-8.9956,-1.3346,0;-9.1712,-.3501,0;-9.5756,-.9301,0;-7.0001,4.1816,0;-7.7649,3.5373,0;-7.7047,4.2419,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-4.5583,-5.0629,0;-3.6195,-4.7185,0;-4.2611,-4.4213,0;-2.4849,-4.5159,0;-1.981,-5.3797,0;-1.801,-4.6959,0;-.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;2.9122,.4164,0;-1.5506,-8.3182,0;

Duplicates ChEBI186793_t0;ChEBI187846_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	JKMGDISLOMKFOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.98
logP	9.5823
PSA	57.53
MR	186.956
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10218
PM7_Total_Energy_ev	-6526.29564
PM7_Electronic_Energy_ev	-62837.28631
PM7_Dipole_Debye	4.09134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	694.25
PM7_COSMO_Volue_cubic_ang	816
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	2.8794190060966964
OPENEYE_Name	(6~{S})-6-hydroxy-3-[(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]-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
InChI	1/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3
InChI_3D	1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-/m0/s1
AuxInfo	1/0/N:35,34,36,33,32,31,39,40,37,38,9,8,11,10,15,14,13,12,17,16,18,7,19,6,1,24,25,22,21,23,20,4,2,26,27,3,28,5,30,29,42,43,41/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s2;s3;w6;;w8;;;w10;w11;s8;s9;s10;s11;;w18;s7w16;s12w14;s13w15;w17s18;;;s1s24;s4s19;s5s25;s3s25;s24s27;s2;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;s28;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;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;s42;s43;/rC:;-5.0732,-6.9455,0;-4.7344,-6.0046,0;-.8675,.4975,0;-4.4322,-7.7131,0;-5.8619,-4.6662,0;-6.8464,-4.8418,0;-8.403,1.0384,0;-8.0629,1.9787,0;-7.7948,-2.3719,0;-5.1095,2.5055,0;-7.4546,-1.4315,0;-5.7538,3.2703,0;-7.7587,.2736,0;-7.0784,2.1543,0;-7.1505,-3.1367,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-7.4907,-4.077,0;-8.0989,-.6668,0;-6.7382,3.0947,0;-3.4807,1.9163,0;.8675,1.5027,0;-3.0935,-6.5954,0;.8675,.4975,0;-.8675,1.5027,0;-3.4424,-7.538,0;-3.7446,-5.8295,0;0,2.0104,0;-6.0579,-7.1196,0;-2.3818,-.3797,0;-8.4751,-4.2526,0;-9.0834,-.8423,0;-7.3825,3.8595,0;-3.8209,.9759,0;-4.0889,-4.8907,0;-2.2329,-4.9478,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.7751,-8.6525,0;2.5912,.7997,0;-1.72,-7.8478,0;0,-.5,0;-5.6918,-4.1961,0;-7.0165,-5.312,0;-8.8953,.9506,0;-8.385,2.3611,0;-8.287,-2.4597,0;-5.2796,2.0353,0;-6.9624,-1.3437,0;-5.5837,3.7405,0;-7.2665,.3614,0;-6.7563,1.7719,0;-6.6583,-3.0489,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7731,-6.2115,0;-2.6609,-6.846,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.4431,-8.038,0;-5.9709,-7.612,0;-6.145,-6.6273,0;-6.5503,-7.2067,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-8.3874,-4.7449,0;-8.5629,-3.7604,0;-8.9674,-4.3404,0;-8.9956,-1.3346,0;-9.1712,-.3501,0;-9.5756,-.9301,0;-7.0001,4.1816,0;-7.7649,3.5373,0;-7.7047,4.2419,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-4.5583,-5.0629,0;-3.6195,-4.7185,0;-4.2611,-4.4213,0;-2.4849,-4.5159,0;-1.981,-5.3797,0;-1.801,-4.6959,0;-.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;2.9122,.4164,0;-1.5506,-8.3182,0;
Duplicates	ChEBI186793_t0;ChEBI187846_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t0.sdf