CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181859_s0 (97246)

Formula C₃₀H₅₀O₅

MW 490.72

InChIKey PUCLKHYBLVYMRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.7945

PSA 97.99

MR 141.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.96515

PM7_Total_Energy_ev -5837.83823

PM7_Electronic_Energy_ev -65758.25476

PM7_Dipole_Debye 5.80213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 1.096

PM7_COSMO_Area_square_ang 467.46

PM7_COSMO_Volue_cubic_ang 658.4

PM7_Electron_Affinity_ev -1.096

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 10.084

PM7_Global_Hardness_ev 5.042

PM7_Global_Softness_ev 0.19833399444664815

PM7_Chemical_Potential_ev -3.946

PM7_Electronigativity_ev 3.946

PM7_Back_Donation_Energy_ev -1.2605

PM7_Electrophilicity_ev 1.5441209837366126

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},14~{S},16~{S})-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES C12=C(C(CC1(C3(CCC4C(C(=O)CCC4(C3CC2)C)(C)C)C)C)O)C(C)CC(C(C(C)(C)O)O)O

Canonical_SMILES O[C@@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C

InChI 1/C30H50O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19-22,25,31-32,34-35H,9-16H2,1-8H3

InChI_3D 1S/C30H50O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19-22,25,31-32,34-35H,9-16H2,1-8H3/t17-,19-,20+,21-,22+,25-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:23,19,20,24,25,21,22,18,4,6,8,5,7,9,26,10,27,1,28,11,13,12,3,2,29,15,30,16,17,14,33,32,31,34,35/E:(2,3)(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s4;s5;;s8;;s2s10;s6;s8;s1s10;s3s13;s7s12s13;s9s12s14;s14;s15;s15;s16;s17;;;;;s2s23s26;s26;s28;s24s25s29;d3;s11;s28;s29;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s32;s33;s34;s35;/rC:4.349,2.5184,0;5.2187,3.0279,0;;3.4743,3.0237,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;.8679,-.4977,0;1.7358,1.0056,0;3.4759,1.0071,0;4.605,.5421,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6037,.5088,0;3.4769,2.0071,0;4.2184,4.7777,0;4.2178,8.7777,0;5.2176,9.7779,0;5.2183,5.7779,0;5.2184,4.7779,0;5.2181,6.7779,0;5.2179,7.7779,0;5.2178,8.7779,0;-.8653,-.5013,0;6.439,3.4544,0;4.2181,6.7777,0;6.2179,7.7781,0;6.2178,8.7781,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.585,2.428,0;2.1669,1.76,0;1.3044,.2505,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.6074,-2.1607,0;2.3744,-1.519,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;4.2185,4.2777,0;4.2183,5.2777,0;3.7184,4.7777,0;4.2179,8.2777,0;4.2177,9.2777,0;3.7178,8.7777,0;4.7176,9.7778,0;5.7176,9.778,0;5.2175,10.2779,0;4.7183,5.7778,0;5.7183,5.778,0;5.7184,4.778,0;5.7181,6.778,0;4.7179,7.7778,0;6.9318,3.539,0;3.9682,6.3447,0;6.468,7.3451,0;6.4677,9.2111,0;

Duplicates ChEBI181859_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.sdf

Formula	C₃₀H₅₀O₅
MW	490.72
InChIKey	PUCLKHYBLVYMRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.7945
PSA	97.99
MR	141.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.96515
PM7_Total_Energy_ev	-5837.83823
PM7_Electronic_Energy_ev	-65758.25476
PM7_Dipole_Debye	5.80213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	1.096
PM7_COSMO_Area_square_ang	467.46
PM7_COSMO_Volue_cubic_ang	658.4
PM7_Electron_Affinity_ev	-1.096
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	10.084
PM7_Global_Hardness_ev	5.042
PM7_Global_Softness_ev	0.19833399444664815
PM7_Chemical_Potential_ev	-3.946
PM7_Electronigativity_ev	3.946
PM7_Back_Donation_Energy_ev	-1.2605
PM7_Electrophilicity_ev	1.5441209837366126
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},14~{S},16~{S})-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C12=C(C(CC1(C3(CCC4C(C(=O)CCC4(C3CC2)C)(C)C)C)C)O)C(C)CC(C(C(C)(C)O)O)O
Canonical_SMILES	O[C@@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C
InChI	1/C30H50O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19-22,25,31-32,34-35H,9-16H2,1-8H3
InChI_3D	1S/C30H50O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19-22,25,31-32,34-35H,9-16H2,1-8H3/t17-,19-,20+,21-,22+,25-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:23,19,20,24,25,21,22,18,4,6,8,5,7,9,26,10,27,1,28,11,13,12,3,2,29,15,30,16,17,14,33,32,31,34,35/E:(2,3)(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s4;s5;;s8;;s2s10;s6;s8;s1s10;s3s13;s7s12s13;s9s12s14;s14;s15;s15;s16;s17;;;;;s2s23s26;s26;s28;s24s25s29;d3;s11;s28;s29;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s32;s33;s34;s35;/rC:4.349,2.5184,0;5.2187,3.0279,0;;3.4743,3.0237,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;.8679,-.4977,0;1.7358,1.0056,0;3.4759,1.0071,0;4.605,.5421,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6037,.5088,0;3.4769,2.0071,0;4.2184,4.7777,0;4.2178,8.7777,0;5.2176,9.7779,0;5.2183,5.7779,0;5.2184,4.7779,0;5.2181,6.7779,0;5.2179,7.7779,0;5.2178,8.7779,0;-.8653,-.5013,0;6.439,3.4544,0;4.2181,6.7777,0;6.2179,7.7781,0;6.2178,8.7781,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.585,2.428,0;2.1669,1.76,0;1.3044,.2505,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.6074,-2.1607,0;2.3744,-1.519,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;4.2185,4.2777,0;4.2183,5.2777,0;3.7184,4.7777,0;4.2179,8.2777,0;4.2177,9.2777,0;3.7178,8.7777,0;4.7176,9.7778,0;5.7176,9.778,0;5.2175,10.2779,0;4.7183,5.7778,0;5.7183,5.778,0;5.7184,4.778,0;5.7181,6.778,0;4.7179,7.7778,0;6.9318,3.539,0;3.9682,6.3447,0;6.468,7.3451,0;6.4677,9.2111,0;
Duplicates	ChEBI181859_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181859_s0.sdf