CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187658 (102068)

Formula C₂₄H₄₀O₅

MW 408.58

InChIKey NMKAZCXSXYNCFW-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.5928

PSA 97.99

MR 113.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.75277

PM7_Total_Energy_ev -4966.77687

PM7_Electronic_Energy_ev -47996.63472

PM7_Dipole_Debye 1.1873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 403.74

PM7_COSMO_Volue_cubic_ang 527.11

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 10.939

PM7_Global_Hardness_ev 5.4695

PM7_Global_Softness_ev 0.18283206874485786

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.367375

PM7_Electrophilicity_ev 1.9677265060791662

OPENEYE_Name (4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C)O

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

InChI 1/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1

AuxInfo 1/1/N:21,19,20,23,4,2,22,5,3,6,7,8,9,24,14,12,13,10,11,15,1,16,17,18,27,28,25,26,29/E:(27,28)/F:21,19,20,23,4,2,22,5,3,6,7,8,9,24,14,12,13,10,11,15,1,16,17,18,27,28,26,25,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s4;s5s9;s8;s6s10s13;s7s11;s9s15s17;s16;s17;;s1;s22;s13s21s23;d1;s1;s14;s15;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;

Duplicates ChEBI187658

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.sdf

Formula	C₂₄H₄₀O₅
MW	408.58
InChIKey	NMKAZCXSXYNCFW-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.5928
PSA	97.99
MR	113.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.75277
PM7_Total_Energy_ev	-4966.77687
PM7_Electronic_Energy_ev	-47996.63472
PM7_Dipole_Debye	1.1873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	403.74
PM7_COSMO_Volue_cubic_ang	527.11
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	10.939
PM7_Global_Hardness_ev	5.4695
PM7_Global_Softness_ev	0.18283206874485786
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.367375
PM7_Electrophilicity_ev	1.9677265060791662
OPENEYE_Name	(4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1
AuxInfo	1/1/N:21,19,20,23,4,2,22,5,3,6,7,8,9,24,14,12,13,10,11,15,1,16,17,18,27,28,25,26,29/E:(27,28)/F:21,19,20,23,4,2,22,5,3,6,7,8,9,24,14,12,13,10,11,15,1,16,17,18,27,28,26,25,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s4;s5s9;s8;s6s10s13;s7s11;s9s15s17;s16;s17;;s1;s22;s13s21s23;d1;s1;s14;s15;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;
Duplicates	ChEBI187658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187658.sdf