CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191756_s0 (105509)

Formula C₄₃H₇₀O₁₃

MW 795.02

InChIKey TZFLXDBCBUACKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 131

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 19

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.39

logP 3.1349

PSA 204.83

MR 207.901

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.77961

PM7_Total_Energy_ev -10066.42432

PM7_Electronic_Energy_ev -131945.39169

PM7_Dipole_Debye 1.19695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 707.66

PM7_COSMO_Volue_cubic_ang 1000.11

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 1.7575856465302047

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

SMILES C1=C2C(CCC(C2(C)C)OC3C(C(C(CO3)O)O)O)C4(CCC5(C(C(CC5(C4C1O)C)OC6C(C(C(C(O6)CO)OC(=O)C)O)O)C(C)CCC=C(C)C)C)C

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@@H]2C[C@@]3([C@@]([C@@H]2[C@H](CCC=C(C)C)C)(C)CC[C@]2([C@H]3[C@@H](O)C=C3[C@H]2CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@@H]2O)O)O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)O)O

InChI 1/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3

InChI_3D 1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3/t22-,24+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39+,41+,42-,43-/m0/s1

AuxInfo 1/0/N:31,32,39,33,34,35,36,37,38,40,3,42,6,7,8,9,1,10,41,11,4,43,5,13,2,12,18,17,24,16,15,19,20,22,23,21,14,25,26,27,28,29,30,53,44,47,48,49,50,51,52,45,54,56,46,55/E:(1,2)(5,6)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;;s8;;;s1;s2s6;s12;;s7;s10s15;s11;s18;;s20;s19;s20;s21;s22;s23;s2s16;s8s13s14;s9s15;s10s14s29;s4;s4;s5;s27;s27;s28;s29;s30;;s3;s24;s40;s15s39s42;d5;s11s25;s24s26;s12;s18;s19;s20;s22;s23;s41;s5s21;s16s25;s17s26;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;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;s41;s41;s42;s42;s43;s47;s48;s49;s50;s51;s52;s53;/rC:-.4945,5.3792,0;.4897,5.2024,0;3.3042,11.3824,0;4.073,12.022,0;-7.9589,11.3537,0;2.1296,5.7998,0;2.4661,4.8522,0;1.4557,7.6831,0;1.1094,8.6341,0;-1.87,9.1597,0;-.8675,1.5027,0;-.8377,6.3237,0;1.1386,5.9706,0;-.1912,7.0929,0;-.222,9.7612,0;1.8182,4.0831,0;-1.2202,9.9331,0;-.8675,.4975,0;;-5.2316,11.9045,0;-5.5792,10.9668,0;.8675,.4975,0;-4.2467,12.078,0;-4.9354,10.1948,0;.8675,1.5027,0;-3.603,11.306,0;.8338,4.2617,0;.8033,6.9157,0;.1148,8.8112,0;-.5349,8.038,0;3.9035,13.0075,0;5.0112,11.676,0;-8.8224,11.858,0;-.8898,3.9588,0;.8311,3.2617,0;.1567,6.1528,0;-.8692,8.9893,0;-1.3543,7.4647,0;1.3332,11.0434,0;3.4737,10.3969,0;-4.3484,8.5462,0;2.4882,10.2274,0;1.5027,10.0578,0;-7.9639,10.3537,0;0,2.0104,0;-3.944,10.3605,0;-1.7041,5.8243,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-5.2279,13.6544,0;2.5912,.7997,0;-2.7294,12.9498,0;-4.013,7.6041,0;-7.0904,11.8493,0;1.2132,2.441,0;-2.7365,10.8067,0;-.8166,4.9967,0;2.8351,11.5554,0;2.6224,5.8847,0;2.1296,6.2998,0;2.786,4.4679,0;2.9006,5.0996,0;1.7755,7.2987,0;1.8892,7.9322,0;1.6018,8.7207,0;1.1099,9.1341,0;-2.2528,9.4814,0;-2.1916,8.7769,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.1588,6.707,0;1.3098,5.5008,0;.1306,7.4756,0;-.222,10.2612,0;2.2505,3.8319,0;-1.0503,10.4033,0;-1.36,.5838,0;-.321,-.3833,0;-5.7236,11.9933,0;-5.9021,10.5851,0;1.0376,.0273,0;-4.4172,12.548,0;-5.3697,9.947,0;1.3597,1.4149,0;-3.2811,11.6886,0;3.4107,12.9227,0;4.3962,13.0922,0;3.8187,13.5003,0;5.1842,12.1451,0;4.8382,11.2069,0;5.4803,11.503,0;-9.0746,11.4262,0;-8.5703,12.2897,0;-9.2542,12.1101,0;-.9763,4.4513,0;-.8032,3.4664,0;-1.3822,3.8723,0;.3311,3.2631,0;1.3311,3.2603,0;.8297,2.7617,0;-.2247,6.4761,0;.5381,5.8295,0;-.1666,5.7714,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-1.0677,7.055,0;-1.6409,7.8744,0;-1.764,7.1781,0;1.8259,11.1281,0;1.2484,11.5361,0;.8404,10.9586,0;3.5585,9.9041,0;3.9665,10.4816,0;-3.8774,8.7139,0;-4.8194,8.3785,0;2.4035,10.7201,0;2.573,9.7346,0;1.5874,9.5651,0;-2.1369,6.0745,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-5.6604,13.9054,0;2.9122,.4164,0;-2.7283,13.4498,0;-3.5212,7.5139,0;

Duplicates ChEBI191756_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.sdf

Formula	C₄₃H₇₀O₁₃
MW	795.02
InChIKey	TZFLXDBCBUACKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	131
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	19
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.39
logP	3.1349
PSA	204.83
MR	207.901
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.77961
PM7_Total_Energy_ev	-10066.42432
PM7_Electronic_Energy_ev	-131945.39169
PM7_Dipole_Debye	1.19695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	707.66
PM7_COSMO_Volue_cubic_ang	1000.11
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	1.7575856465302047
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[[(3~{R},7~{S},8~{R},9~{R},10~{S},13~{S},14~{S},16~{R},17~{S})-17-[(1~{S})-1,5-dimethylhex-4-enyl]-7-hydroxy-4,4,9,13,14-pentamethyl-3-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate
SMILES	C1=C2C(CCC(C2(C)C)OC3C(C(C(CO3)O)O)O)C4(CCC5(C(C(CC5(C4C1O)C)OC6C(C(C(C(O6)CO)OC(=O)C)O)O)C(C)CCC=C(C)C)C)C
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@@H]2C[C@@]3([C@@]([C@@H]2[C@H](CCC=C(C)C)C)(C)CC[C@]2([C@H]3[C@@H](O)C=C3[C@H]2CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@@H]2O)O)O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)O)O
InChI	1/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3
InChI_3D	1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3/t22-,24+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39+,41+,42-,43-/m0/s1
AuxInfo	1/0/N:31,32,39,33,34,35,36,37,38,40,3,42,6,7,8,9,1,10,41,11,4,43,5,13,2,12,18,17,24,16,15,19,20,22,23,21,14,25,26,27,28,29,30,53,44,47,48,49,50,51,52,45,54,56,46,55/E:(1,2)(5,6)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;;s8;;;s1;s2s6;s12;;s7;s10s15;s11;s18;;s20;s19;s20;s21;s22;s23;s2s16;s8s13s14;s9s15;s10s14s29;s4;s4;s5;s27;s27;s28;s29;s30;;s3;s24;s40;s15s39s42;d5;s11s25;s24s26;s12;s18;s19;s20;s22;s23;s41;s5s21;s16s25;s17s26;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;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;s41;s41;s42;s42;s43;s47;s48;s49;s50;s51;s52;s53;/rC:-.4945,5.3792,0;.4897,5.2024,0;3.3042,11.3824,0;4.073,12.022,0;-7.9589,11.3537,0;2.1296,5.7998,0;2.4661,4.8522,0;1.4557,7.6831,0;1.1094,8.6341,0;-1.87,9.1597,0;-.8675,1.5027,0;-.8377,6.3237,0;1.1386,5.9706,0;-.1912,7.0929,0;-.222,9.7612,0;1.8182,4.0831,0;-1.2202,9.9331,0;-.8675,.4975,0;;-5.2316,11.9045,0;-5.5792,10.9668,0;.8675,.4975,0;-4.2467,12.078,0;-4.9354,10.1948,0;.8675,1.5027,0;-3.603,11.306,0;.8338,4.2617,0;.8033,6.9157,0;.1148,8.8112,0;-.5349,8.038,0;3.9035,13.0075,0;5.0112,11.676,0;-8.8224,11.858,0;-.8898,3.9588,0;.8311,3.2617,0;.1567,6.1528,0;-.8692,8.9893,0;-1.3543,7.4647,0;1.3332,11.0434,0;3.4737,10.3969,0;-4.3484,8.5462,0;2.4882,10.2274,0;1.5027,10.0578,0;-7.9639,10.3537,0;0,2.0104,0;-3.944,10.3605,0;-1.7041,5.8243,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-5.2279,13.6544,0;2.5912,.7997,0;-2.7294,12.9498,0;-4.013,7.6041,0;-7.0904,11.8493,0;1.2132,2.441,0;-2.7365,10.8067,0;-.8166,4.9967,0;2.8351,11.5554,0;2.6224,5.8847,0;2.1296,6.2998,0;2.786,4.4679,0;2.9006,5.0996,0;1.7755,7.2987,0;1.8892,7.9322,0;1.6018,8.7207,0;1.1099,9.1341,0;-2.2528,9.4814,0;-2.1916,8.7769,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.1588,6.707,0;1.3098,5.5008,0;.1306,7.4756,0;-.222,10.2612,0;2.2505,3.8319,0;-1.0503,10.4033,0;-1.36,.5838,0;-.321,-.3833,0;-5.7236,11.9933,0;-5.9021,10.5851,0;1.0376,.0273,0;-4.4172,12.548,0;-5.3697,9.947,0;1.3597,1.4149,0;-3.2811,11.6886,0;3.4107,12.9227,0;4.3962,13.0922,0;3.8187,13.5003,0;5.1842,12.1451,0;4.8382,11.2069,0;5.4803,11.503,0;-9.0746,11.4262,0;-8.5703,12.2897,0;-9.2542,12.1101,0;-.9763,4.4513,0;-.8032,3.4664,0;-1.3822,3.8723,0;.3311,3.2631,0;1.3311,3.2603,0;.8297,2.7617,0;-.2247,6.4761,0;.5381,5.8295,0;-.1666,5.7714,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-1.0677,7.055,0;-1.6409,7.8744,0;-1.764,7.1781,0;1.8259,11.1281,0;1.2484,11.5361,0;.8404,10.9586,0;3.5585,9.9041,0;3.9665,10.4816,0;-3.8774,8.7139,0;-4.8194,8.3785,0;2.4035,10.7201,0;2.573,9.7346,0;1.5874,9.5651,0;-2.1369,6.0745,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-5.6604,13.9054,0;2.9122,.4164,0;-2.7283,13.4498,0;-3.5212,7.5139,0;
Duplicates	ChEBI191756_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191756_s0.sdf