CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184830 (99521)

Formula C₂₄H₄₀O₆

MW 424.58

InChIKey ALYJFBCWXLPJMU-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.5636

PSA 118.22

MR 114.963

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.71462

PM7_Total_Energy_ev -5261.75678

PM7_Electronic_Energy_ev -50979.22921

PM7_Dipole_Debye 3.91895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.48

PM7_COSMO_Area_square_ang 409.8

PM7_COSMO_Volue_cubic_ang 535.29

PM7_Electron_Affinity_ev -0.48

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 2.1411623701423625

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

SMILES C(=O)(C(CC(C1(CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)O)O

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

InChI 1/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,20-,22+,23+,24+/m1/s1

AuxInfo 1/1/N:21,19,20,4,2,3,6,5,7,22,8,9,24,12,14,10,11,15,23,13,1,16,17,18,27,28,30,25,26,29/E:(28,29)/F:21,19,20,4,2,3,6,5,7,22,8,9,24,12,14,10,11,15,23,13,1,16,17,18,27,28,30,26,25,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s3;;;s2;s3;s8s9;s10s11;s4s8;s9s13;s6s10s12;s5s11;s7s17;s16;s17;;;s1s22;s18s21s22;d1;s1;s14;s15;s18;s23;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;s24;s26;s27;s28;s29;s30;/rC:6.3847,6.2994,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.3461,4.3663,0;4.9756,6.4196,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.9423,5.2726,0;3.7085,4.0437,0;7.7075,6.2817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;6.8384,4.2786,0;5.1456,6.8898,0;

Duplicates ChEBI184830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.sdf

Formula	C₂₄H₄₀O₆
MW	424.58
InChIKey	ALYJFBCWXLPJMU-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.5636
PSA	118.22
MR	114.963
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.71462
PM7_Total_Energy_ev	-5261.75678
PM7_Electronic_Energy_ev	-50979.22921
PM7_Dipole_Debye	3.91895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.48
PM7_COSMO_Area_square_ang	409.8
PM7_COSMO_Volue_cubic_ang	535.29
PM7_Electron_Affinity_ev	-0.48
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	2.1411623701423625
OPENEYE_Name	(2~{R},4~{R})-2-hydroxy-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3,7,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(C(CC(C1(CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](C[C@H](C(=O)O)O)C)C)O)C
InChI	1/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,20-,22+,23+,24+/m1/s1
AuxInfo	1/1/N:21,19,20,4,2,3,6,5,7,22,8,9,24,12,14,10,11,15,23,13,1,16,17,18,27,28,30,25,26,29/E:(28,29)/F:21,19,20,4,2,3,6,5,7,22,8,9,24,12,14,10,11,15,23,13,1,16,17,18,27,28,30,26,25,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s3;;;s2;s3;s8s9;s10s11;s4s8;s9s13;s6s10s12;s5s11;s7s17;s16;s17;;;s1s22;s18s21s22;d1;s1;s14;s15;s18;s23;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;s24;s26;s27;s28;s29;s30;/rC:6.3847,6.2994,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.3461,4.3663,0;4.9756,6.4196,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.9423,5.2726,0;3.7085,4.0437,0;7.7075,6.2817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;6.8384,4.2786,0;5.1456,6.8898,0;
Duplicates	ChEBI184830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184830.sdf