CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178029_s0 (94223)

Formula C₃₀H₄₃O₅

MW 483.67

InChIKey NUTLQKXDJNCAOL-XLFFMTNANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.4696

PSA 94.83

MR 139.701

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.53543

PM7_Total_Energy_ev -5744.48014

PM7_Electronic_Energy_ev -61062.40295

PM7_Dipole_Debye 24.73032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.935

PM7_LUMO_Energy_ev 2.211

PM7_COSMO_Area_square_ang 453.83

PM7_COSMO_Volue_cubic_ang 636.19

PM7_Electron_Affinity_ev -2.211

PM7_Ionization_Energy_ev 4.935

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -1.362

PM7_Electronigativity_ev 1.362

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 0.2595919395465995

OPENEYE_Name (~{E},4~{S},6~{R})-4-hydroxy-6-[(5~{S},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate

SMILES C1=C2C(=CCC3(C2(C(CC3C(C)CC(C=C(C(=O)[O-])C)O)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C

Canonical_SMILES O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C

InChI 1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/p-1/fC30H43O5/q-1

InChI_3D 1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,22-,23-,25+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,21,24,25,22,26,23,1,9,2,11,12,10,28,6,13,30,7,29,4,3,15,14,5,16,8,19,17,20,18,35,32,34,31,33/E:(3,4)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;w6;s7;s1;s2;s5;s11;;s9;s13;s13;s4s12s14;s3s16;s5s14;s10s15s18;s7;s17;s18;s19;s19;s20;;;s6s28;s15s27s28;s8;d5;d8;s16;s29;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s34;s35;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;1.8528,8.3649,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.1262,7.0115,0;-.8653,-.5013,0;3.8217,8.7166,0;7.0915,1.5048,0;2.0373,5.2507,0;3.9075,-.2483,0;2.1634,2.7691,0;1.6652,6.5719,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;7.3409,1.0715,0;1.567,5.4207,0;

Duplicates ChEBI178029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.sdf

Formula	C₃₀H₄₃O₅
MW	483.67
InChIKey	NUTLQKXDJNCAOL-XLFFMTNANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.4696
PSA	94.83
MR	139.701
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.53543
PM7_Total_Energy_ev	-5744.48014
PM7_Electronic_Energy_ev	-61062.40295
PM7_Dipole_Debye	24.73032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.935
PM7_LUMO_Energy_ev	2.211
PM7_COSMO_Area_square_ang	453.83
PM7_COSMO_Volue_cubic_ang	636.19
PM7_Electron_Affinity_ev	-2.211
PM7_Ionization_Energy_ev	4.935
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-1.362
PM7_Electronigativity_ev	1.362
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	0.2595919395465995
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-6-[(5~{S},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate
SMILES	C1=C2C(=CCC3(C2(C(CC3C(C)CC(C=C(C(=O)[O-])C)O)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C
Canonical_SMILES	O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C
InChI	1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/p-1/fC30H43O5/q-1
InChI_3D	1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,22-,23-,25+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,21,24,25,22,26,23,1,9,2,11,12,10,28,6,13,30,7,29,4,3,15,14,5,16,8,19,17,20,18,35,32,34,31,33/E:(3,4)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;w6;s7;s1;s2;s5;s11;;s9;s13;s13;s4s12s14;s3s16;s5s14;s10s15s18;s7;s17;s18;s19;s19;s20;;;s6s28;s15s27s28;s8;d5;d8;s16;s29;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s34;s35;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;1.8528,8.3649,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.1262,7.0115,0;-.8653,-.5013,0;3.8217,8.7166,0;7.0915,1.5048,0;2.0373,5.2507,0;3.9075,-.2483,0;2.1634,2.7691,0;1.6652,6.5719,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;7.3409,1.0715,0;1.567,5.4207,0;
Duplicates	ChEBI178029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178029_s0.sdf