CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198177_s0 (2541092)

Formula C₃₆H₆₄O₈

MW 624.9

InChIKey QMFRSJRLHGMDCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 5.97

logP 4.2606

PSA 139.84

MR 172.697

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.28974

PM7_Total_Energy_ev -7649.43763

PM7_Electronic_Energy_ev -98489.1331

PM7_Dipole_Debye 3.55062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev 1.12

PM7_COSMO_Area_square_ang 566.66

PM7_COSMO_Volue_cubic_ang 811.15

PM7_Electron_Affinity_ev -1.12

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 11.01

PM7_Global_Hardness_ev 5.505

PM7_Global_Softness_ev 0.18165304268846502

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.37625

PM7_Electrophilicity_ev 1.7464327883742052

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-17-[(1~{S})-1,5-dimethylhexyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1CC2(C(C1C(C)CCCC(C)C)C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H]([C@@]4([C@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@]3(C)CC[C@@H]2[C@H](CCCC(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H64O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h19-32,37-42H,9-18H2,1-8H3

InChI_3D 1S/C36H64O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h19-32,37-42H,9-18H2,1-8H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32+,34+,35-,36+/m0/s1

AuxInfo 1/0/N:29,30,28,26,27,23,24,25,32,34,33,1,2,4,3,5,6,31,36,35,10,12,13,17,7,11,8,15,14,16,9,18,22,19,20,21,43,39,38,41,40,42,44,37/E:(1,2)(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;;;s1s8;s2;s5s8;s6s9;;s14;s14;s15;s16;s4s7s9;s3s8;s6s7s20;s9s11;s19;s20;s21;s22;s22;;;;s17;;s32;s32;s10s28s33;s29s30s34;s17s18;s11;s12;s14;s15;s16;s31;s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s38;s39;s40;s41;s42;s43;/rC:-2.7435,5.0387,0;3.5014,5.6749,0;-2.4011,4.0884,0;2.513,5.8598,0;.5459,6.2228,0;.5697,3.5569,0;.8819,5.2732,0;-1.103,5.6298,0;2.2061,4.1417,0;-2.0936,5.8156,0;3.8411,4.7284,0;-.4503,6.4009,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8676,5.0886,0;-.7606,4.6796,0;.2293,4.5023,0;3.1923,3.9668,0;1.2186,4.3279,0;-.6764,3.6832,0;-.1094,5.4432,0;2.5887,2.3242,0;4.7032,3.0838,0;-2.6827,7.1013,0;.5854,10.1541,0;-.0036,11.4398,0;-2.5903,1.1954,0;-1.0486,8.6277,0;-1.397,7.6904,0;-.7003,9.5651,0;-1.7453,6.753,0;-.3519,10.5025,0;0,2.0104,0;5.3614,5.5951,0;.153,8.0436,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.0649,5.4218,0;-3.177,4.7895,0;3.9944,5.7586,0;3.5056,6.1749,0;-2.8715,3.919,0;-2.2316,3.6181,0;2.687,6.3285,0;2.0806,6.1109,0;1.0389,6.3063,0;.5482,6.7228,0;.077,3.4717,0;.5682,3.0569,0;1.2071,5.6531,0;-1.427,5.2491,0;2.5288,4.5236,0;-2.526,6.0668,0;4.16,4.3433,0;-.8825,6.6524,0;1.9907,3.1273,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.599,4.0033,0;.8382,4.6524,0;.8941,3.9475,0;-1.1746,3.6411,0;-.1782,3.7253,0;-.6343,3.185,0;.3611,5.6125,0;-.5798,5.2738,0;-.2787,5.9136,0;2.1193,2.4967,0;3.058,2.1518,0;2.4162,1.8549,0;4.4509,2.6521,0;4.9555,3.5155,0;5.1349,2.8316,0;-2.8568,6.6326,0;-3.1514,7.2755,0;-2.5085,7.57,0;.4113,9.6854,0;.7596,10.6228,0;1.0541,9.9799,0;.4651,11.2657,0;-.4723,11.614,0;.1706,11.9085,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5799,8.4536,0;-1.5173,8.8019,0;-1.8656,7.8645,0;-.9283,7.5162,0;-.2316,9.3909,0;-1.169,9.7393,0;-1.2766,6.5788,0;-.8206,10.6766,0;5.793,5.3427,0;.6457,8.1289,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates CHEMBL5198177_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.sdf

Formula	C₃₆H₆₄O₈
MW	624.9
InChIKey	QMFRSJRLHGMDCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	5.97
logP	4.2606
PSA	139.84
MR	172.697
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.28974
PM7_Total_Energy_ev	-7649.43763
PM7_Electronic_Energy_ev	-98489.1331
PM7_Dipole_Debye	3.55062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	1.12
PM7_COSMO_Area_square_ang	566.66
PM7_COSMO_Volue_cubic_ang	811.15
PM7_Electron_Affinity_ev	-1.12
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	11.01
PM7_Global_Hardness_ev	5.505
PM7_Global_Softness_ev	0.18165304268846502
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.37625
PM7_Electrophilicity_ev	1.7464327883742052
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-17-[(1~{S})-1,5-dimethylhexyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(C1C(C)CCCC(C)C)C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H]([C@@]4([C@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@]3(C)CC[C@@H]2[C@H](CCCC(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H64O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h19-32,37-42H,9-18H2,1-8H3
InChI_3D	1S/C36H64O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h19-32,37-42H,9-18H2,1-8H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32+,34+,35-,36+/m0/s1
AuxInfo	1/0/N:29,30,28,26,27,23,24,25,32,34,33,1,2,4,3,5,6,31,36,35,10,12,13,17,7,11,8,15,14,16,9,18,22,19,20,21,43,39,38,41,40,42,44,37/E:(1,2)(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;;;s1s8;s2;s5s8;s6s9;;s14;s14;s15;s16;s4s7s9;s3s8;s6s7s20;s9s11;s19;s20;s21;s22;s22;;;;s17;;s32;s32;s10s28s33;s29s30s34;s17s18;s11;s12;s14;s15;s16;s31;s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s38;s39;s40;s41;s42;s43;/rC:-2.7435,5.0387,0;3.5014,5.6749,0;-2.4011,4.0884,0;2.513,5.8598,0;.5459,6.2228,0;.5697,3.5569,0;.8819,5.2732,0;-1.103,5.6298,0;2.2061,4.1417,0;-2.0936,5.8156,0;3.8411,4.7284,0;-.4503,6.4009,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8676,5.0886,0;-.7606,4.6796,0;.2293,4.5023,0;3.1923,3.9668,0;1.2186,4.3279,0;-.6764,3.6832,0;-.1094,5.4432,0;2.5887,2.3242,0;4.7032,3.0838,0;-2.6827,7.1013,0;.5854,10.1541,0;-.0036,11.4398,0;-2.5903,1.1954,0;-1.0486,8.6277,0;-1.397,7.6904,0;-.7003,9.5651,0;-1.7453,6.753,0;-.3519,10.5025,0;0,2.0104,0;5.3614,5.5951,0;.153,8.0436,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.0649,5.4218,0;-3.177,4.7895,0;3.9944,5.7586,0;3.5056,6.1749,0;-2.8715,3.919,0;-2.2316,3.6181,0;2.687,6.3285,0;2.0806,6.1109,0;1.0389,6.3063,0;.5482,6.7228,0;.077,3.4717,0;.5682,3.0569,0;1.2071,5.6531,0;-1.427,5.2491,0;2.5288,4.5236,0;-2.526,6.0668,0;4.16,4.3433,0;-.8825,6.6524,0;1.9907,3.1273,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.599,4.0033,0;.8382,4.6524,0;.8941,3.9475,0;-1.1746,3.6411,0;-.1782,3.7253,0;-.6343,3.185,0;.3611,5.6125,0;-.5798,5.2738,0;-.2787,5.9136,0;2.1193,2.4967,0;3.058,2.1518,0;2.4162,1.8549,0;4.4509,2.6521,0;4.9555,3.5155,0;5.1349,2.8316,0;-2.8568,6.6326,0;-3.1514,7.2755,0;-2.5085,7.57,0;.4113,9.6854,0;.7596,10.6228,0;1.0541,9.9799,0;.4651,11.2657,0;-.4723,11.614,0;.1706,11.9085,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5799,8.4536,0;-1.5173,8.8019,0;-1.8656,7.8645,0;-.9283,7.5162,0;-.2316,9.3909,0;-1.169,9.7393,0;-1.2766,6.5788,0;-.8206,10.6766,0;5.793,5.3427,0;.6457,8.1289,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	CHEMBL5198177_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198177_s0.sdf