CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182256_s0 (97457)

Formula C₄₁H₆₆O₁₅

MW 798.96

InChIKey UPGNUKWUJCJKHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.92

logP 1.4938

PSA 212.29

MR 199.298

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.11688

PM7_Total_Energy_ev -10355.84117

PM7_Electronic_Energy_ev -134071.99697

PM7_Dipole_Debye 6.49244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 1.248

PM7_COSMO_Area_square_ang 682

PM7_COSMO_Volue_cubic_ang 974.63

PM7_Electron_Affinity_ev -1.248

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 10.309

PM7_Global_Hardness_ev 5.1545

PM7_Global_Softness_ev 0.1940052381414298

PM7_Chemical_Potential_ev -3.9065

PM7_Electronigativity_ev 3.9065

PM7_Back_Donation_Energy_ev -1.288625

PM7_Electrophilicity_ev 1.4803319672131148

OPENEYE_Name 1-[(3~{S},8~{S},9~{S},10~{S},11~{R},12~{S},13~{R},14~{S},17~{S})-11,12,14-trihydroxy-3-[(2~{S},4~{R},5~{S},6~{S})-4-methoxy-5-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

SMILES C1=C2CC(CCC2(C3C(C1)C4(CCC(C4(C(C3O)O)C)C(=O)C)O)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)O)O)OC)OC

Canonical_SMILES CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@H]4[C@@H]3[C@@H](O)[C@H]([C@@]3([C@]4(O)CC[C@@H]3C(=O)C)C)O)C2)C)O[C@H]([C@@H]1O[C@@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)C

InChI 1/C41H66O15/c1-18(42)24-12-14-41(48)25-10-9-22-15-23(11-13-39(22,5)30(25)32(44)37(47)40(24,41)6)54-28-16-26(49-7)35(20(3)51-28)55-29-17-27(50-8)36(21(4)52-29)56-38-34(46)33(45)31(43)19(2)53-38/h9,19-21,23-38,43-48H,10-17H2,1-8H3

InChI_3D 1S/C41H66O15/c1-18(42)24-12-14-41(48)25-10-9-22-15-23(11-13-39(22,5)30(25)32(44)37(47)40(24,41)6)54-28-16-26(49-7)35(20(3)51-28)55-29-17-27(50-8)36(21(4)52-29)56-38-34(46)33(45)31(43)19(2)53-38/h9,19-21,23-38,43-48H,10-17H2,1-8H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-/m0/s1

AuxInfo 1/0/N:34,35,36,37,38,39,40,41,1,4,7,6,8,9,5,10,11,3,25,26,27,2,15,12,13,16,17,28,29,14,20,18,19,23,21,22,24,30,31,32,33,42,48,46,47,49,50,51,55,56,44,45,43,52,53,54/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;;s3s6;s4;s13;s5s7;s10;s11;s14;;s19;s16;s17;s19;s18;s20;s21;s22;s10;s11;s23;s2s8s14;s12s24;s9s13s32;s3;s25;s26;s27;s31;s32;;;d3;s25s30;s26s28;s27s29;s18;s19;s20;s23;s24;s33;s15s28;s21s29;s22s30;s16s40;s17s41;s1;s4;s4;s5;s5;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;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s46;s47;s48;s49;s50;s51;/rC:-4.4446,3.5241,0;-4.4433,2.5242,0;-10.5293,4.3325,0;-5.3142,4.0279,0;-3.5777,2.0203,0;-8.8003,5.0382,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-.8675,.4975,0;3.5732,-.0328,0;-8.8064,4.0253,0;-6.1849,3.5265,0;-6.1851,2.5164,0;-3.5748,1.0198,0;;4.4393,-.5328,0;-7.0552,2.0088,0;9.7534,.4292,0;9.7563,-.5708,0;.8675,.4975,0;5.3082,-.0379,0;8.8888,.9317,0;-7.9306,2.5168,0;8.8858,-1.0734,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;8.0183,.4291,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-7.055,4.0308,0;-11.1735,3.5676,0;7.7663,-2.4185,0;1.2132,2.441,0;5.6596,1.9046,0;-4.4487,1.5183,0;-7.9329,4.5269,0;1.2841,-1.5333,0;5.7189,-2.0699,0;-10.8695,5.2728,0;8.0124,-.576,0;0,2.0104,0;4.4452,1.4776,0;-6.4107,1.2442,0;10.3535,2.0731,0;11.4792,-.2635,0;7.7652,2.2733,0;-8.5316,.8732,0;-5.8157,5.2664,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0328,.2593,0;.642,-.7667,0;5.0791,-1.3014,0;-4.0116,3.7741,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-3.4061,2.4899,0;-3.0853,1.9339,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-1.0376,.0273,0;-1.36,.5838,0;3.4018,-.5025,0;3.081,.055,0;-8.9764,3.5551,0;-6.6182,3.2769,0;-5.7528,2.7676,0;-3.4033,.5502,0;-.321,-.3833,0;4.1171,-.9152,0;-7.3766,1.6258,0;10.2459,.3429,0;9.9278,-1.0405,0;1.0376,.0273,0;5.4769,-.5085,0;9.2109,1.3141,0;-8.4229,2.604,0;9.208,-1.4558,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;7.8482,.8993,0;-10.7911,3.2455,0;-11.4956,3.1852,0;-11.5559,3.8897,0;7.382,-2.0986,0;8.1506,-2.7383,0;7.4464,-2.8028,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-4.1977,1.9507,0;-4.6997,1.0859,0;-4.0162,1.2673,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;5.3346,-2.3898,0;6.1031,-1.75,0;6.0388,-2.4542,0;-6.5806,.774,0;10.846,2.1595,0;11.8013,-.6459,0;7.9366,2.743,0;-9.0242,.7872,0;-5.9443,5.7495,0;

Duplicates ChEBI182256_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.sdf

Formula	C₄₁H₆₆O₁₅
MW	798.96
InChIKey	UPGNUKWUJCJKHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.92
logP	1.4938
PSA	212.29
MR	199.298
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.11688
PM7_Total_Energy_ev	-10355.84117
PM7_Electronic_Energy_ev	-134071.99697
PM7_Dipole_Debye	6.49244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	1.248
PM7_COSMO_Area_square_ang	682
PM7_COSMO_Volue_cubic_ang	974.63
PM7_Electron_Affinity_ev	-1.248
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	10.309
PM7_Global_Hardness_ev	5.1545
PM7_Global_Softness_ev	0.1940052381414298
PM7_Chemical_Potential_ev	-3.9065
PM7_Electronigativity_ev	3.9065
PM7_Back_Donation_Energy_ev	-1.288625
PM7_Electrophilicity_ev	1.4803319672131148
OPENEYE_Name	1-[(3~{S},8~{S},9~{S},10~{S},11~{R},12~{S},13~{R},14~{S},17~{S})-11,12,14-trihydroxy-3-[(2~{S},4~{R},5~{S},6~{S})-4-methoxy-5-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3C(C1)C4(CCC(C4(C(C3O)O)C)C(=O)C)O)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)O)O)OC)OC
Canonical_SMILES	CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@H]4[C@@H]3[C@@H](O)[C@H]([C@@]3([C@]4(O)CC[C@@H]3C(=O)C)C)O)C2)C)O[C@H]([C@@H]1O[C@@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)C
InChI	1/C41H66O15/c1-18(42)24-12-14-41(48)25-10-9-22-15-23(11-13-39(22,5)30(25)32(44)37(47)40(24,41)6)54-28-16-26(49-7)35(20(3)51-28)55-29-17-27(50-8)36(21(4)52-29)56-38-34(46)33(45)31(43)19(2)53-38/h9,19-21,23-38,43-48H,10-17H2,1-8H3
InChI_3D	1S/C41H66O15/c1-18(42)24-12-14-41(48)25-10-9-22-15-23(11-13-39(22,5)30(25)32(44)37(47)40(24,41)6)54-28-16-26(49-7)35(20(3)51-28)55-29-17-27(50-8)36(21(4)52-29)56-38-34(46)33(45)31(43)19(2)53-38/h9,19-21,23-38,43-48H,10-17H2,1-8H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-/m0/s1
AuxInfo	1/0/N:34,35,36,37,38,39,40,41,1,4,7,6,8,9,5,10,11,3,25,26,27,2,15,12,13,16,17,28,29,14,20,18,19,23,21,22,24,30,31,32,33,42,48,46,47,49,50,51,55,56,44,45,43,52,53,54/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;;s3s6;s4;s13;s5s7;s10;s11;s14;;s19;s16;s17;s19;s18;s20;s21;s22;s10;s11;s23;s2s8s14;s12s24;s9s13s32;s3;s25;s26;s27;s31;s32;;;d3;s25s30;s26s28;s27s29;s18;s19;s20;s23;s24;s33;s15s28;s21s29;s22s30;s16s40;s17s41;s1;s4;s4;s5;s5;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;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s46;s47;s48;s49;s50;s51;/rC:-4.4446,3.5241,0;-4.4433,2.5242,0;-10.5293,4.3325,0;-5.3142,4.0279,0;-3.5777,2.0203,0;-8.8003,5.0382,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-.8675,.4975,0;3.5732,-.0328,0;-8.8064,4.0253,0;-6.1849,3.5265,0;-6.1851,2.5164,0;-3.5748,1.0198,0;;4.4393,-.5328,0;-7.0552,2.0088,0;9.7534,.4292,0;9.7563,-.5708,0;.8675,.4975,0;5.3082,-.0379,0;8.8888,.9317,0;-7.9306,2.5168,0;8.8858,-1.0734,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;8.0183,.4291,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-7.055,4.0308,0;-11.1735,3.5676,0;7.7663,-2.4185,0;1.2132,2.441,0;5.6596,1.9046,0;-4.4487,1.5183,0;-7.9329,4.5269,0;1.2841,-1.5333,0;5.7189,-2.0699,0;-10.8695,5.2728,0;8.0124,-.576,0;0,2.0104,0;4.4452,1.4776,0;-6.4107,1.2442,0;10.3535,2.0731,0;11.4792,-.2635,0;7.7652,2.2733,0;-8.5316,.8732,0;-5.8157,5.2664,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0328,.2593,0;.642,-.7667,0;5.0791,-1.3014,0;-4.0116,3.7741,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-3.4061,2.4899,0;-3.0853,1.9339,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-1.0376,.0273,0;-1.36,.5838,0;3.4018,-.5025,0;3.081,.055,0;-8.9764,3.5551,0;-6.6182,3.2769,0;-5.7528,2.7676,0;-3.4033,.5502,0;-.321,-.3833,0;4.1171,-.9152,0;-7.3766,1.6258,0;10.2459,.3429,0;9.9278,-1.0405,0;1.0376,.0273,0;5.4769,-.5085,0;9.2109,1.3141,0;-8.4229,2.604,0;9.208,-1.4558,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;7.8482,.8993,0;-10.7911,3.2455,0;-11.4956,3.1852,0;-11.5559,3.8897,0;7.382,-2.0986,0;8.1506,-2.7383,0;7.4464,-2.8028,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-4.1977,1.9507,0;-4.6997,1.0859,0;-4.0162,1.2673,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;5.3346,-2.3898,0;6.1031,-1.75,0;6.0388,-2.4542,0;-6.5806,.774,0;10.846,2.1595,0;11.8013,-.6459,0;7.9366,2.743,0;-9.0242,.7872,0;-5.9443,5.7495,0;
Duplicates	ChEBI182256_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182256_s0.sdf