CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27481 (7630)

Formula C₃₀H₄₆O₈

MW 534.69

InChIKey NSPSSDCJLOQASC-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 8

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 2.233

PSA 136.68

MR 140.863

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.7261

PM7_Total_Energy_ev -6669.70778

PM7_Electronic_Energy_ev -71256.98169

PM7_Dipole_Debye 3.27694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 484.45

PM7_COSMO_Volue_cubic_ang 648.75

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 9.88

PM7_Global_Hardness_ev 4.94

PM7_Global_Softness_ev 0.20242914979757085

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.235

PM7_Electrophilicity_ev 2.486025910931174

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

SMILES C1=C(CCC1=O)C2CCC3(C2(CC(C4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C)O)C)O

Canonical_SMILES O=C1CCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI 1/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3

InChI_3D 1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1

AuxInfo 1/0/N:28,29,30,4,7,5,8,9,6,10,11,1,12,13,23,2,15,3,18,14,16,19,17,21,20,22,24,25,26,27,31,33,35,34,36,37,32,38/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;;s7;;s9;s6;;;s2s6;s7s12;s8;s16;s9s12;s13s17;;s20;s20;s21;s22;s10s15s17;s13s14;s11s16s26;s23;s25;s26;d3;s23s24;s19;s20;s21;s22;s27;s18s24;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;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;/rC:8.9289,7.6295,0;7.9306,7.7083,0;9.3094,8.5544,0;7.6948,8.6818,0;8.5511,9.2067,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;5.051,6.3826,0;6.7954,6.3765,0;3.296,3.3692,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;4.1704,5.8837,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;10.2819,8.7872,0;0,2.0104,0;3.5815,7.5316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;1.2132,2.441,0;9.1907,7.2035,0;7.4792,9.1329,0;7.2237,8.5142,0;8.9146,9.55,0;8.2472,9.6037,0;7.8423,6.3277,0;8.1581,5.7685,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;8.1592,4.846,0;7.6556,4.3496,0;2.7425,2.4912,0;2.1005,2.4952,0;4.7324,6.768,0;5.375,6.7634,0;6.4754,6.7607,0;3.7302,3.6172,0;5.0441,4.866,0;4.1675,4.3763,0;1.067,3.4686,0;3.6777,5.7986,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;3.0897,7.6213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;

Duplicates ChEBI27481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.sdf

Formula	C₃₀H₄₆O₈
MW	534.69
InChIKey	NSPSSDCJLOQASC-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	8
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	2.233
PSA	136.68
MR	140.863
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.7261
PM7_Total_Energy_ev	-6669.70778
PM7_Electronic_Energy_ev	-71256.98169
PM7_Dipole_Debye	3.27694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	484.45
PM7_COSMO_Volue_cubic_ang	648.75
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	9.88
PM7_Global_Hardness_ev	4.94
PM7_Global_Softness_ev	0.20242914979757085
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.235
PM7_Electrophilicity_ev	2.486025910931174
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},11~{R},13~{R},14~{S},17~{R})-11,14-dihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclopent-2-en-1-one
SMILES	C1=C(CCC1=O)C2CCC3(C2(CC(C4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C)O)C)O
Canonical_SMILES	O=C1CCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI	1/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3
InChI_3D	1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1
AuxInfo	1/0/N:28,29,30,4,7,5,8,9,6,10,11,1,12,13,23,2,15,3,18,14,16,19,17,21,20,22,24,25,26,27,31,33,35,34,36,37,32,38/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;;s7;;s9;s6;;;s2s6;s7s12;s8;s16;s9s12;s13s17;;s20;s20;s21;s22;s10s15s17;s13s14;s11s16s26;s23;s25;s26;d3;s23s24;s19;s20;s21;s22;s27;s18s24;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;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;/rC:8.9289,7.6295,0;7.9306,7.7083,0;9.3094,8.5544,0;7.6948,8.6818,0;8.5511,9.2067,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;5.051,6.3826,0;6.7954,6.3765,0;3.296,3.3692,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;4.1704,5.8837,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;10.2819,8.7872,0;0,2.0104,0;3.5815,7.5316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;1.2132,2.441,0;9.1907,7.2035,0;7.4792,9.1329,0;7.2237,8.5142,0;8.9146,9.55,0;8.2472,9.6037,0;7.8423,6.3277,0;8.1581,5.7685,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;8.1592,4.846,0;7.6556,4.3496,0;2.7425,2.4912,0;2.1005,2.4952,0;4.7324,6.768,0;5.375,6.7634,0;6.4754,6.7607,0;3.7302,3.6172,0;5.0441,4.866,0;4.1675,4.3763,0;1.067,3.4686,0;3.6777,5.7986,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;3.0897,7.6213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;
Duplicates	ChEBI27481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27481.sdf