CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182566_s0 (97621)

Formula C₃₈H₅₈O₁₅

MW 754.87

InChIKey XWYDFNHNSVTJFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.33

logP 0.476

PSA 220.13

MR 183.992

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.14032

PM7_Total_Energy_ev -9880.53632

PM7_Electronic_Energy_ev -116832.26928

PM7_Dipole_Debye 8.09232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 673.11

PM7_COSMO_Volue_cubic_ang 898.42

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 9.714

PM7_Global_Hardness_ev 4.857

PM7_Global_Softness_ev 0.20588840848260243

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.21425

PM7_Electrophilicity_ev 2.8482190652666253

OPENEYE_Name [(1~{S},3~{S},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)OC)O)O)O)OC(=O)C)C)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@@]3([C@H](C2)OC(=O)C)C)CC[C@]2([C@]4(O)CC[C@@H]2C2=CC(=O)OC2)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)OC)O)O)O

InChI 1/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3

InChI_3D 1S/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20+,21-,22+,23+,24-,25-,26-,28-,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-/m0/s1

AuxInfo 1/0/N:34,33,35,36,37,7,8,9,6,10,11,1,12,13,38,5,26,4,2,15,18,14,16,17,27,19,3,22,20,24,25,23,21,28,29,30,31,32,49,40,39,45,44,46,47,48,53,41,42,50,51,43,52/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;s2s6;s7s12;s9;s8s16;s12s13;s13;;;s21;s20;s20;s21;s22;s23;s24;s25;s10s14;s15s16s19;s11s17s30;s4;s26;s30;s31;;s27;d3;d4;s3s5;s26s29;s27s28;s20;s22;s24;s25;s32;s38;s4s19;s18s28;s23s29;s21s37;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;/rC:-1.3546,11.3727,0;-1.6046,10.4029,0;-2.1997,11.9071,0;-2.158,4.1355,0;-2.6041,10.3386,0;.1706,9.8234,0;2.5145,5.8522,0;2.1769,6.7988,0;-.4568,6.3841,0;-.7961,7.3376,0;1.1642,9.6419,0;2.2035,4.1445,0;.5695,3.5589,0;-.4889,9.0547,0;1.869,5.0886,0;.5352,6.2087,0;1.1884,6.9792,0;1.5589,3.3794,0;.2246,4.5035,0;;-1.8527,-3.0914,0;-.8687,-3.2698,0;-.8675,.4975,0;.8675,.4975,0;-2.1956,-2.1519,0;-.221,-2.5011,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5479,-1.3832,0;-.1428,8.108,0;.8793,5.2668,0;.8507,7.9265,0;-3.0255,3.6381,0;.8985,-3.8461,0;.5018,8.8725,0;1.2145,4.3247,0;-3.8227,-3.4366,0;-2.5903,1.1954,0;-2.261,12.9053,0;-2.1551,5.1355,0;-2.9734,11.2729,0;-.5574,-1.5539,0;0,2.0104,0;.642,-.7667,0;-1.4737,-4.9119,0;2.5912,.7997,0;-3.3191,-.8102,0;2.595,8.0678,0;-3.5748,1.0198,0;-1.2935,3.633,0;1.2132,2.441,0;-1.2077,-.4429,0;-2.8377,-3.264,0;-.8897,11.5569,0;-3.0857,10.2042,0;-2.5204,9.8457,0;-.2601,10.0775,0;.3452,10.2919,0;2.9489,6.0998,0;2.8342,5.4677,0;2.1799,7.2988,0;2.6698,6.8825,0;-.4581,5.8841,0;-.9496,6.2997,0;-1.2307,7.0904,0;-1.1153,7.7225,0;1.2541,10.1337,0;1.6561,9.552,0;2.6381,4.3918,0;2.5233,3.7602,0;.568,3.0589,0;.077,3.4725,0;-.9226,8.8059,0;1.6997,5.5591,0;1.0274,6.121,0;.6965,7.0689,0;1.9912,3.1281,0;-.0941,4.8887,0;-.321,-.3833,0;-1.8542,-3.5914,0;-.4364,-3.5211,0;-1.36,.5838,0;1.0376,.0273,0;-2.6286,-2.4019,0;.2134,-2.2537,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.9809,-1.1332,0;-2.7768,3.2043,0;-3.4593,3.3893,0;-3.2743,4.0718,0;.5142,-4.166,0;1.2828,-3.5263,0;1.2184,-4.2304,0;.1195,9.1949,0;.884,8.5502,0;.8241,9.2548,0;.7435,4.157,0;1.6856,4.4923,0;1.3822,3.8536,0;-3.909,-2.9441,0;-3.7363,-3.9291,0;-4.3152,-3.5229,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4706,-1.2363,0;-1.1538,-5.2962,0;2.9122,.4164,0;-3.8116,-.8965,0;2.8092,8.5196,0;-3.7449,.5497,0;

Duplicates ChEBI182566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.sdf

Formula	C₃₈H₅₈O₁₅
MW	754.87
InChIKey	XWYDFNHNSVTJFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.33
logP	0.476
PSA	220.13
MR	183.992
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.14032
PM7_Total_Energy_ev	-9880.53632
PM7_Electronic_Energy_ev	-116832.26928
PM7_Dipole_Debye	8.09232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	673.11
PM7_COSMO_Volue_cubic_ang	898.42
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	9.714
PM7_Global_Hardness_ev	4.857
PM7_Global_Softness_ev	0.20588840848260243
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.21425
PM7_Electrophilicity_ev	2.8482190652666253
OPENEYE_Name	[(1~{S},3~{S},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)OC)O)O)O)OC(=O)C)C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@@]3([C@H](C2)OC(=O)C)C)CC[C@]2([C@]4(O)CC[C@@H]2C2=CC(=O)OC2)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)OC)O)O)O
InChI	1/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3
InChI_3D	1S/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20+,21-,22+,23+,24-,25-,26-,28-,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-/m0/s1
AuxInfo	1/0/N:34,33,35,36,37,7,8,9,6,10,11,1,12,13,38,5,26,4,2,15,18,14,16,17,27,19,3,22,20,24,25,23,21,28,29,30,31,32,49,40,39,45,44,46,47,48,53,41,42,50,51,43,52/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;s2s6;s7s12;s9;s8s16;s12s13;s13;;;s21;s20;s20;s21;s22;s23;s24;s25;s10s14;s15s16s19;s11s17s30;s4;s26;s30;s31;;s27;d3;d4;s3s5;s26s29;s27s28;s20;s22;s24;s25;s32;s38;s4s19;s18s28;s23s29;s21s37;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;/rC:-1.3546,11.3727,0;-1.6046,10.4029,0;-2.1997,11.9071,0;-2.158,4.1355,0;-2.6041,10.3386,0;.1706,9.8234,0;2.5145,5.8522,0;2.1769,6.7988,0;-.4568,6.3841,0;-.7961,7.3376,0;1.1642,9.6419,0;2.2035,4.1445,0;.5695,3.5589,0;-.4889,9.0547,0;1.869,5.0886,0;.5352,6.2087,0;1.1884,6.9792,0;1.5589,3.3794,0;.2246,4.5035,0;;-1.8527,-3.0914,0;-.8687,-3.2698,0;-.8675,.4975,0;.8675,.4975,0;-2.1956,-2.1519,0;-.221,-2.5011,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5479,-1.3832,0;-.1428,8.108,0;.8793,5.2668,0;.8507,7.9265,0;-3.0255,3.6381,0;.8985,-3.8461,0;.5018,8.8725,0;1.2145,4.3247,0;-3.8227,-3.4366,0;-2.5903,1.1954,0;-2.261,12.9053,0;-2.1551,5.1355,0;-2.9734,11.2729,0;-.5574,-1.5539,0;0,2.0104,0;.642,-.7667,0;-1.4737,-4.9119,0;2.5912,.7997,0;-3.3191,-.8102,0;2.595,8.0678,0;-3.5748,1.0198,0;-1.2935,3.633,0;1.2132,2.441,0;-1.2077,-.4429,0;-2.8377,-3.264,0;-.8897,11.5569,0;-3.0857,10.2042,0;-2.5204,9.8457,0;-.2601,10.0775,0;.3452,10.2919,0;2.9489,6.0998,0;2.8342,5.4677,0;2.1799,7.2988,0;2.6698,6.8825,0;-.4581,5.8841,0;-.9496,6.2997,0;-1.2307,7.0904,0;-1.1153,7.7225,0;1.2541,10.1337,0;1.6561,9.552,0;2.6381,4.3918,0;2.5233,3.7602,0;.568,3.0589,0;.077,3.4725,0;-.9226,8.8059,0;1.6997,5.5591,0;1.0274,6.121,0;.6965,7.0689,0;1.9912,3.1281,0;-.0941,4.8887,0;-.321,-.3833,0;-1.8542,-3.5914,0;-.4364,-3.5211,0;-1.36,.5838,0;1.0376,.0273,0;-2.6286,-2.4019,0;.2134,-2.2537,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.9809,-1.1332,0;-2.7768,3.2043,0;-3.4593,3.3893,0;-3.2743,4.0718,0;.5142,-4.166,0;1.2828,-3.5263,0;1.2184,-4.2304,0;.1195,9.1949,0;.884,8.5502,0;.8241,9.2548,0;.7435,4.157,0;1.6856,4.4923,0;1.3822,3.8536,0;-3.909,-2.9441,0;-3.7363,-3.9291,0;-4.3152,-3.5229,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4706,-1.2363,0;-1.1538,-5.2962,0;2.9122,.4164,0;-3.8116,-.8965,0;2.8092,8.5196,0;-3.7449,.5497,0;
Duplicates	ChEBI182566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182566_s0.sdf