CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177675_t0 (93935)

Formula C₄₀H₅₂O₆

MW 628.85

InChIKey YKKUKLUVLWQEBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.78

logP 6.847

PSA 115.06

MR 189.479

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.64791

PM7_Total_Energy_ev -7384.72292

PM7_Electronic_Energy_ev -69517.71942

PM7_Dipole_Debye 0.54901

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 707.6

PM7_COSMO_Volue_cubic_ang 830.3

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 6.85

PM7_Global_Hardness_ev 3.425

PM7_Global_Softness_ev 0.291970802919708

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -0.85625

PM7_Electrophilicity_ev 3.16744

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

SMILES C1(=C(C(C(C(C1=O)O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(C(C2(C)C)O)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]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)C

InChI 1/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3

InChI_3D 1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,23,24,21,22,1,2,3,4,5,6,25,26,27,28,29,30,41,42,43,44,45,46/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)(43,44)(45,46)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s43;s44;s45;s46;/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;-2.0807,1.9435,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-14.2681,-14.272,0;.605,2.6473,0;-16.8698,-12.4799,0;-1.995,2.8513,0;-15.4961,-10.8275,0;-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;.4922,.9174,0;-15.3131,-13.2426,0;-.5454,1.8953,0;-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;-1.6115,2.1164,0;-2.5499,1.7707,0;-2.2536,2.4127,0;-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;1.0977,2.7322,0;-17.1886,-12.8651,0;-1.8249,3.3214,0;-15.9886,-10.7411,0;

Duplicates ChEBI177675_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.sdf

Formula	C₄₀H₅₂O₆
MW	628.85
InChIKey	YKKUKLUVLWQEBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.78
logP	6.847
PSA	115.06
MR	189.479
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.64791
PM7_Total_Energy_ev	-7384.72292
PM7_Electronic_Energy_ev	-69517.71942
PM7_Dipole_Debye	0.54901
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	707.6
PM7_COSMO_Volue_cubic_ang	830.3
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	6.85
PM7_Global_Hardness_ev	3.425
PM7_Global_Softness_ev	0.291970802919708
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-0.85625
PM7_Electrophilicity_ev	3.16744
OPENEYE_Name	(5~{R},6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{S},5~{R})-4,5-dihydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(C(C(C1=O)O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(C(C2(C)C)O)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]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)C
InChI	1/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3
InChI_3D	1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,23,24,21,22,1,2,3,4,5,6,25,26,27,28,29,30,41,42,43,44,45,46/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)(43,44)(45,46)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s43;s44;s45;s46;/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;-2.0807,1.9435,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-14.2681,-14.272,0;.605,2.6473,0;-16.8698,-12.4799,0;-1.995,2.8513,0;-15.4961,-10.8275,0;-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;.4922,.9174,0;-15.3131,-13.2426,0;-.5454,1.8953,0;-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;-1.6115,2.1164,0;-2.5499,1.7707,0;-2.2536,2.4127,0;-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;1.0977,2.7322,0;-17.1886,-12.8651,0;-1.8249,3.3214,0;-15.9886,-10.7411,0;
Duplicates	ChEBI177675_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t0.sdf