CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181524_s0 (97049)

Formula C₃₀H₄₆O₅

MW 486.69

InChIKey PGQUPZCFLHXEHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.7787

PSA 94.83

MR 139.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.13125

PM7_Total_Energy_ev -5783.19611

PM7_Electronic_Energy_ev -62552.40985

PM7_Dipole_Debye 3.33411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 468.78

PM7_COSMO_Volue_cubic_ang 637.58

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.622635445362718

OPENEYE_Name (5~{R},8~{S},9~{R},10~{R},14~{S})-4,4,8,10,14-pentamethyl-17-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-2,5,6,7,9,15-hexahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-dione

SMILES C1=CC2C3(CCC(=O)C(C3CCC2(C4(C1=C(C(=O)C4)C(C)CC(C(C(C)(C)O)O)O)C)C)(C)C)C

Canonical_SMILES O[C@@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C=C[C@H]3[C@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C

InChI 1/C30H46O5/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/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3

InChI_3D 1S/C30H46O5/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/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19-,21+,22-,25-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:23,19,20,24,25,21,22,18,1,2,10,8,9,11,26,7,27,3,28,5,13,12,6,4,29,15,30,16,17,14,33,31,32,34,35/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s5;s6;s8;;s10;s2;s10;s3s7;s6s13;s9s12s13;s11s12s14;s14;s15;s15;s16;s17;;;;;s4s23s26;s26;s28;s24s25s29;d5;d6;s28;s29;s30;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s34;s35;/rC:3.4743,3.0237,0;2.5967,2.5196,0;4.349,2.5184,0;5.2187,3.0279,0;6.0928,2.5162,0;;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7356,2.7556,0;3.4769,2.0071,0;6.2184,4.7781,0;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;6.9606,3.013,0;-.8653,-.5013,0;4.2181,6.7777,0;6.2179,7.7781,0;6.2178,8.7781,0;3.4749,3.5237,0;2.1634,2.7691,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.6027,1.0123,0;1.3044,.2505,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;6.2183,5.2781,0;6.2185,4.2781,0;6.7184,4.7781,0;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;4.7184,4.7778,0;5.7181,6.778,0;4.7179,7.7778,0;3.9682,6.3447,0;6.468,7.3451,0;6.4677,9.2111,0;

Duplicates ChEBI181524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.sdf

Formula	C₃₀H₄₆O₅
MW	486.69
InChIKey	PGQUPZCFLHXEHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.7787
PSA	94.83
MR	139.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.13125
PM7_Total_Energy_ev	-5783.19611
PM7_Electronic_Energy_ev	-62552.40985
PM7_Dipole_Debye	3.33411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	468.78
PM7_COSMO_Volue_cubic_ang	637.58
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.622635445362718
OPENEYE_Name	(5~{R},8~{S},9~{R},10~{R},14~{S})-4,4,8,10,14-pentamethyl-17-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-2,5,6,7,9,15-hexahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-dione
SMILES	C1=CC2C3(CCC(=O)C(C3CCC2(C4(C1=C(C(=O)C4)C(C)CC(C(C(C)(C)O)O)O)C)C)(C)C)C
Canonical_SMILES	O[C@@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C=C[C@H]3[C@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C
InChI	1/C30H46O5/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/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3
InChI_3D	1S/C30H46O5/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/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19-,21+,22-,25-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:23,19,20,24,25,21,22,18,1,2,10,8,9,11,26,7,27,3,28,5,13,12,6,4,29,15,30,16,17,14,33,31,32,34,35/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s5;s6;s8;;s10;s2;s10;s3s7;s6s13;s9s12s13;s11s12s14;s14;s15;s15;s16;s17;;;;;s4s23s26;s26;s28;s24s25s29;d5;d6;s28;s29;s30;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s34;s35;/rC:3.4743,3.0237,0;2.5967,2.5196,0;4.349,2.5184,0;5.2187,3.0279,0;6.0928,2.5162,0;;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7356,2.7556,0;3.4769,2.0071,0;6.2184,4.7781,0;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;6.9606,3.013,0;-.8653,-.5013,0;4.2181,6.7777,0;6.2179,7.7781,0;6.2178,8.7781,0;3.4749,3.5237,0;2.1634,2.7691,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.6027,1.0123,0;1.3044,.2505,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;6.2183,5.2781,0;6.2185,4.2781,0;6.7184,4.7781,0;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;4.7184,4.7778,0;5.7181,6.778,0;4.7179,7.7778,0;3.9682,6.3447,0;6.468,7.3451,0;6.4677,9.2111,0;
Duplicates	ChEBI181524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181524_s0.sdf