CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177675_t1 (93936)

Formula C₄₀H₅₂O₆

MW 628.85

InChIKey JGPFFNXIRASENK-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 13

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 7.135

PSA 108.74

MR 188.504

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.76498

PM7_Total_Energy_ev -7384.01345

PM7_Electronic_Energy_ev -70513.67112

PM7_Dipole_Debye 2.11261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 706.46

PM7_COSMO_Volue_cubic_ang 852.3

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2219267782426777

OPENEYE_Name (6~{R})-6-hydroxy-4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-18-[(1~{S},3~{R},6~{S})-3-hydroxy-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,13,15,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione

SMILES C1(C(C(C(C(=O)C1=O)O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)C(C2(C)C)O)C)C)C)C)C)C

Canonical_SMILES C[C@H](/C=C/C=C(/C=C/[C@H]1[C@H](C)C(=O)C(=O)[C@@H](C1(C)C)O)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)[C@@H](C1(C)C)O)C)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/h11-26,29,31,37-38,45-46H,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/h11-26,29,31,37-38,45-46H,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,27-19+,28-20+/t25-,26-,29-,31-,37-,38-/m0/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:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s1;s2;s3;s4;w7;w8;;s11;;;w13;w14;w11;w12;s13;s14;s9w19;s10w20;s15s17;s16s18;s5;s6;s25;s26;s3s27;s4s28;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;d25;d26;s27;s28;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;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;s45;s46;/rC:-.8675,.4975,0;-2.927,6.0767,0;-.8675,1.5027,0;-3.5791,6.8416,0;;-1.9374,6.2532,0;-1.852,1.3271,0;-4.5636,6.666,0;-2.4963,2.0919,0;-4.9037,5.7256,0;-7.5501,2.7142,0;-7.7256,3.6987,0;-5.1095,2.5055,0;-7.517,6.1392,0;-5.4497,1.5651,0;-7.8571,5.1989,0;-6.6097,2.374,0;-8.666,4.0388,0;-4.125,2.6811,0;-6.5325,6.3148,0;-3.4807,1.9163,0;-5.8882,5.55,0;-6.4341,1.3896,0;-8.8416,5.0233,0;.8675,.4975,0;-1.5999,7.1946,0;.8675,1.5027,0;-2.242,7.9612,0;0,2.0104,0;-3.2316,7.7847,0;-1.4629,-1.1481,0;-3.2644,5.1353,0;-3.8209,.9759,0;-6.2284,4.6097,0;-6.2585,.4051,0;-9.0172,6.0078,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.2161,7.9603,0;-3.2316,9.5347,0;0,-1,0;-1.292,5.4894,0;1.7328,-.0038,0;-.6155,7.3702,0;1.852,1.3271,0;-1.376,8.4613,0;-1.36,.5838,0;-1.0404,1.9719,0;-2.022,.8569,0;-4.8857,7.0484,0;-2.3262,2.5621,0;-4.5816,5.3432,0;-7.9325,2.392,0;-7.3433,4.0208,0;-5.4316,2.8879,0;-7.8391,6.5216,0;-5.1275,1.1827,0;-7.535,4.8165,0;-6.2273,2.6962,0;-9.0484,3.7167,0;-3.9549,3.1513,0;-6.3624,6.785,0;-6.9263,1.3018,0;-9.3338,4.9355,0;1.0404,1.9719,0;-2.4135,8.4309,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-2.7937,4.9666,0;-3.735,5.304,0;-3.4331,4.6647,0;-3.3507,.8059,0;-4.2911,1.146,0;-3.991,.5058,0;-5.7582,4.4396,0;-6.6986,4.7798,0;-6.3985,4.1395,0;-5.7663,.4929,0;-6.7508,.3173,0;-6.1707,-.0871,0;-9.5094,5.92,0;-8.5249,6.0955,0;-9.105,6.5,0;-.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;-4.3039,7.4681,0;-4.1283,8.4526,0;-4.7083,8.0481,0;-2.7316,9.5347,0;-3.2316,10.0347,0;-3.7316,9.5347,0;2.1741,1.7095,0;-1.376,8.9613,0;

Duplicates ChEBI177675_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.sdf

Formula	C₄₀H₅₂O₆
MW	628.85
InChIKey	JGPFFNXIRASENK-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	13
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	7.135
PSA	108.74
MR	188.504
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.76498
PM7_Total_Energy_ev	-7384.01345
PM7_Electronic_Energy_ev	-70513.67112
PM7_Dipole_Debye	2.11261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	706.46
PM7_COSMO_Volue_cubic_ang	852.3
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2219267782426777
OPENEYE_Name	(6~{R})-6-hydroxy-4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-18-[(1~{S},3~{R},6~{S})-3-hydroxy-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,13,15,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione
SMILES	C1(C(C(C(C(=O)C1=O)O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)C(C2(C)C)O)C)C)C)C)C)C
Canonical_SMILES	C[C@H](/C=C/C=C(/C=C/[C@H]1[C@H](C)C(=O)C(=O)[C@@H](C1(C)C)O)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)[C@@H](C1(C)C)O)C)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/h11-26,29,31,37-38,45-46H,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/h11-26,29,31,37-38,45-46H,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,27-19+,28-20+/t25-,26-,29-,31-,37-,38-/m0/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:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s1;s2;s3;s4;w7;w8;;s11;;;w13;w14;w11;w12;s13;s14;s9w19;s10w20;s15s17;s16s18;s5;s6;s25;s26;s3s27;s4s28;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;d25;d26;s27;s28;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;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;s45;s46;/rC:-.8675,.4975,0;-2.927,6.0767,0;-.8675,1.5027,0;-3.5791,6.8416,0;;-1.9374,6.2532,0;-1.852,1.3271,0;-4.5636,6.666,0;-2.4963,2.0919,0;-4.9037,5.7256,0;-7.5501,2.7142,0;-7.7256,3.6987,0;-5.1095,2.5055,0;-7.517,6.1392,0;-5.4497,1.5651,0;-7.8571,5.1989,0;-6.6097,2.374,0;-8.666,4.0388,0;-4.125,2.6811,0;-6.5325,6.3148,0;-3.4807,1.9163,0;-5.8882,5.55,0;-6.4341,1.3896,0;-8.8416,5.0233,0;.8675,.4975,0;-1.5999,7.1946,0;.8675,1.5027,0;-2.242,7.9612,0;0,2.0104,0;-3.2316,7.7847,0;-1.4629,-1.1481,0;-3.2644,5.1353,0;-3.8209,.9759,0;-6.2284,4.6097,0;-6.2585,.4051,0;-9.0172,6.0078,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.2161,7.9603,0;-3.2316,9.5347,0;0,-1,0;-1.292,5.4894,0;1.7328,-.0038,0;-.6155,7.3702,0;1.852,1.3271,0;-1.376,8.4613,0;-1.36,.5838,0;-1.0404,1.9719,0;-2.022,.8569,0;-4.8857,7.0484,0;-2.3262,2.5621,0;-4.5816,5.3432,0;-7.9325,2.392,0;-7.3433,4.0208,0;-5.4316,2.8879,0;-7.8391,6.5216,0;-5.1275,1.1827,0;-7.535,4.8165,0;-6.2273,2.6962,0;-9.0484,3.7167,0;-3.9549,3.1513,0;-6.3624,6.785,0;-6.9263,1.3018,0;-9.3338,4.9355,0;1.0404,1.9719,0;-2.4135,8.4309,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-2.7937,4.9666,0;-3.735,5.304,0;-3.4331,4.6647,0;-3.3507,.8059,0;-4.2911,1.146,0;-3.991,.5058,0;-5.7582,4.4396,0;-6.6986,4.7798,0;-6.3985,4.1395,0;-5.7663,.4929,0;-6.7508,.3173,0;-6.1707,-.0871,0;-9.5094,5.92,0;-8.5249,6.0955,0;-9.105,6.5,0;-.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;-4.3039,7.4681,0;-4.1283,8.4526,0;-4.7083,8.0481,0;-2.7316,9.5347,0;-3.2316,10.0347,0;-3.7316,9.5347,0;2.1741,1.7095,0;-1.376,8.9613,0;
Duplicates	ChEBI177675_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177675_t1.sdf