CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187394_s0 (101819)

Formula C₃₂H₅₄O₁₀

MW 598.77

InChIKey BAPIUISJCSENCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.81

logP 0.8517

PSA 180.3

MR 155.876

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.89642

PM7_Total_Energy_ev -7613.49079

PM7_Electronic_Energy_ev -85118.18654

PM7_Dipole_Debye 4.96483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev 0.357

PM7_COSMO_Area_square_ang 562.71

PM7_COSMO_Volue_cubic_ang 744.5

PM7_Electron_Affinity_ev -0.357

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 2.243809155881785

OPENEYE_Name (3~{S},4~{R},8~{S},9~{S},10~{R},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{S},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

SMILES C1=C2C(C(CCC2(C3CCC4(C(C3(C1)O)C(C(C4C(C)CCCC(C)CO)O)O)C)C)OC5C(C(C(CO5)O)O)O)O

Canonical_SMILES OC[C@H](CCC[C@@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(O)CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)C)C

InChI 1/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3

InChI_3D 1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32-/m0/s1

AuxInfo 1/0/N:26,25,23,24,27,29,28,1,5,4,6,7,3,30,8,32,31,2,14,13,10,12,9,17,16,15,18,11,19,20,21,22,41,35,34,38,37,36,39,40,33,42/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;s2;s4;;;s5s9;s8;s11;s12s15;s14;s17;s18;s2s6s10;s7s11s12;s3s10s11;s20;s21;;;;s27;s27;;s12s25s28;s26s29s30;s8s19;s9;s14;s15;s16;s17;s18;s22;s30;s13s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.4189,3.5689,0;3.5553,4.0729,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;-.8675,1.5027,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;7.0546,7.0803,0;1.8182,4.0831,0;-.8675,.4975,0;7.9185,5.5534,0;7.9257,6.5634,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;5.3,5.0698,0;2.6898,4.5856,0;7.0463,6.073,0;6.7031,9.0649,0;4.1432,12.1385,0;4.6547,9.9617,0;5.2947,9.1934,0;4.0148,10.7301,0;2.7348,12.2669,0;5.9347,8.425,0;3.3748,11.4985,0;0,2.0104,0;3.3204,2.8096,0;-1.4629,-1.1481,0;8.9184,5.5462,0;8.5412,8.2016,0;1.1236,-1.3417,0;2.5912,.7997,0;4.4307,4.5754,0;2.0948,13.0353,0;1.2132,2.441,0;4.4159,3.0689,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.3598,3.199,0;4.8622,5.8285,0;5.7436,5.8191,0;7.379,7.4608,0;1.3262,4.1724,0;-1.36,.5838,0;7.9149,5.0534,0;8.4173,6.4723,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9363,4.1506,0;2.4434,5.0206,0;2.2548,4.3391,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;3.8232,12.5227,0;4.4632,11.7543,0;4.5274,12.4585,0;5.0389,10.2817,0;4.2705,9.6418,0;5.6789,9.5133,0;4.9105,8.8734,0;3.6306,10.4102,0;4.399,11.0501,0;2.3506,11.9469,0;3.119,12.5869,0;5.5505,8.105,0;2.9906,11.1786,0;3.1459,2.341,0;-1.9551,-1.2359,0;9.1653,5.1114,0;9.0345,8.2834,0;.9521,-1.8113,0;2.9122,.4164,0;4.4275,4.0754,0;1.6021,12.9503,0;

Duplicates ChEBI187394_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.sdf

Formula	C₃₂H₅₄O₁₀
MW	598.77
InChIKey	BAPIUISJCSENCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.81
logP	0.8517
PSA	180.3
MR	155.876
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.89642
PM7_Total_Energy_ev	-7613.49079
PM7_Electronic_Energy_ev	-85118.18654
PM7_Dipole_Debye	4.96483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	0.357
PM7_COSMO_Area_square_ang	562.71
PM7_COSMO_Volue_cubic_ang	744.5
PM7_Electron_Affinity_ev	-0.357
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	2.243809155881785
OPENEYE_Name	(3~{S},4~{R},8~{S},9~{S},10~{R},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{S},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
SMILES	C1=C2C(C(CCC2(C3CCC4(C(C3(C1)O)C(C(C4C(C)CCCC(C)CO)O)O)C)C)OC5C(C(C(CO5)O)O)O)O
Canonical_SMILES	OC[C@H](CCC[C@@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(O)CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)C)C
InChI	1/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3
InChI_3D	1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32-/m0/s1
AuxInfo	1/0/N:26,25,23,24,27,29,28,1,5,4,6,7,3,30,8,32,31,2,14,13,10,12,9,17,16,15,18,11,19,20,21,22,41,35,34,38,37,36,39,40,33,42/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;s2;s4;;;s5s9;s8;s11;s12s15;s14;s17;s18;s2s6s10;s7s11s12;s3s10s11;s20;s21;;;;s27;s27;;s12s25s28;s26s29s30;s8s19;s9;s14;s15;s16;s17;s18;s22;s30;s13s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.4189,3.5689,0;3.5553,4.0729,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;-.8675,1.5027,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;7.0546,7.0803,0;1.8182,4.0831,0;-.8675,.4975,0;7.9185,5.5534,0;7.9257,6.5634,0;;.8675,.4975,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;5.3,5.0698,0;2.6898,4.5856,0;7.0463,6.073,0;6.7031,9.0649,0;4.1432,12.1385,0;4.6547,9.9617,0;5.2947,9.1934,0;4.0148,10.7301,0;2.7348,12.2669,0;5.9347,8.425,0;3.3748,11.4985,0;0,2.0104,0;3.3204,2.8096,0;-1.4629,-1.1481,0;8.9184,5.5462,0;8.5412,8.2016,0;1.1236,-1.3417,0;2.5912,.7997,0;4.4307,4.5754,0;2.0948,13.0353,0;1.2132,2.441,0;4.4159,3.0689,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.3598,3.199,0;4.8622,5.8285,0;5.7436,5.8191,0;7.379,7.4608,0;1.3262,4.1724,0;-1.36,.5838,0;7.9149,5.0534,0;8.4173,6.4723,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9363,4.1506,0;2.4434,5.0206,0;2.2548,4.3391,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;3.8232,12.5227,0;4.4632,11.7543,0;4.5274,12.4585,0;5.0389,10.2817,0;4.2705,9.6418,0;5.6789,9.5133,0;4.9105,8.8734,0;3.6306,10.4102,0;4.399,11.0501,0;2.3506,11.9469,0;3.119,12.5869,0;5.5505,8.105,0;2.9906,11.1786,0;3.1459,2.341,0;-1.9551,-1.2359,0;9.1653,5.1114,0;9.0345,8.2834,0;.9521,-1.8113,0;2.9122,.4164,0;4.4275,4.0754,0;1.6021,12.9503,0;
Duplicates	ChEBI187394_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187394_s0.sdf