CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4668 (1872)

Formula C₃₀H₄₆O₈

MW 534.69

InChIKey LEORFFVSVUWAEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 3.1102

PSA 114.68

MR 140.709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.99119

PM7_Total_Energy_ev -6669.09917

PM7_Electronic_Energy_ev -71125.40165

PM7_Dipole_Debye 3.65681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 493.33

PM7_COSMO_Volue_cubic_ang 653.25

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 9.876

PM7_Global_Hardness_ev 4.938

PM7_Global_Softness_ev 0.2025111381125962

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.2345

PM7_Electrophilicity_ev 2.7085443499392468

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

SMILES C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)O)C)O

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

InChI 1/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3

InChI_3D 1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1

AuxInfo 1/0/N:27,28,29,30,6,7,8,5,9,10,1,11,12,13,4,22,2,15,18,14,16,20,19,3,23,17,21,24,25,26,34,31,35,36,38,32,33,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s2s5;s6s11;s7;s16;s8s11;s12;s13s17;s19;s21;s12;s9s15s17;s13s14;s10s16s25;s22;s24;s25;;d3;s3s4;s22s23;s20;s21;s26;s18s23;s19s30;s1;s4;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-1.8241,5.0887,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-5.3103,7.0863,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-5.3,5.0698,0;-4.4283,5.5801,0;-1.8182,4.0831,0;;-4.4297,6.5874,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5599,5.0785,0;-6.182,6.5759,0;-6.1747,5.5659,0;1.2132,2.441,0;-4.4248,4.5766,0;-7.0463,6.073,0;1.2841,-1.5333,0;-10.5413,9.4907,0;-8.8105,9.9104,0;0,2.0104,0;-3.8408,8.2354,0;2.5912,.7997,0;-6.6151,3.8722,0;-1.2132,2.441,0;.642,-.7667,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-1.3314,5.0038,0;-1.654,5.5589,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-6.7347,7.4645,0;-3.124,4.3259,0;-5.3034,5.5697,0;-3.9954,5.8304,0;-1.3262,4.1724,0;-.321,-.3833,0;-3.937,6.5024,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-3.3489,8.3251,0;2.9122,.4164,0;-7.0971,3.7392,0;

Duplicates ChEBI4668;ChEBI4669

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.sdf

Formula	C₃₀H₄₆O₈
MW	534.69
InChIKey	LEORFFVSVUWAEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	3.1102
PSA	114.68
MR	140.709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.99119
PM7_Total_Energy_ev	-6669.09917
PM7_Electronic_Energy_ev	-71125.40165
PM7_Dipole_Debye	3.65681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	493.33
PM7_COSMO_Volue_cubic_ang	653.25
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	9.876
PM7_Global_Hardness_ev	4.938
PM7_Global_Softness_ev	0.2025111381125962
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.2345
PM7_Electrophilicity_ev	2.7085443499392468
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},11~{R},13~{R},14~{S},17~{R})-11,14-dihydroxy-3-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)O)C)O
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C
InChI	1/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3
InChI_3D	1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1
AuxInfo	1/0/N:27,28,29,30,6,7,8,5,9,10,1,11,12,13,4,22,2,15,18,14,16,20,19,3,23,17,21,24,25,26,34,31,35,36,38,32,33,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s2s5;s6s11;s7;s16;s8s11;s12;s13s17;s19;s21;s12;s9s15s17;s13s14;s10s16s25;s22;s24;s25;;d3;s3s4;s22s23;s20;s21;s26;s18s23;s19s30;s1;s4;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-1.8241,5.0887,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-5.3103,7.0863,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-5.3,5.0698,0;-4.4283,5.5801,0;-1.8182,4.0831,0;;-4.4297,6.5874,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5599,5.0785,0;-6.182,6.5759,0;-6.1747,5.5659,0;1.2132,2.441,0;-4.4248,4.5766,0;-7.0463,6.073,0;1.2841,-1.5333,0;-10.5413,9.4907,0;-8.8105,9.9104,0;0,2.0104,0;-3.8408,8.2354,0;2.5912,.7997,0;-6.6151,3.8722,0;-1.2132,2.441,0;.642,-.7667,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-1.3314,5.0038,0;-1.654,5.5589,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-6.7347,7.4645,0;-3.124,4.3259,0;-5.3034,5.5697,0;-3.9954,5.8304,0;-1.3262,4.1724,0;-.321,-.3833,0;-3.937,6.5024,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-3.3489,8.3251,0;2.9122,.4164,0;-7.0971,3.7392,0;
Duplicates	ChEBI4668;ChEBI4669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4668.sdf