CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184945 (99634)

Formula C₂₄H₄₀O₆

MW 424.58

InChIKey HWMAQRANSTVMQX-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 -323.49156

PM7_Total_Energy_ev -5261.9303

PM7_Electronic_Energy_ev -50932.91798

PM7_Dipole_Debye 2.23802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 411.28

PM7_COSMO_Volue_cubic_ang 538.27

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 2.2541739088820827

OPENEYE_Name (2~{R},4~{R})-2-hydroxy-4-[(3~{R},5~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,7-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)(C(CC(C1CCC2C1(CCC3C2C(CC4(C3(CCC(C4)O)C)O)O)C)C)O)O

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

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

InChI_3D 1S/C24H40O6/c1-13(10-18(26)21(28)29)15-4-5-16-20-17(7-8-22(15,16)2)23(3)9-6-14(25)11-24(23,30)12-19(20)27/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:21,19,20,4,2,5,3,6,7,22,8,9,24,14,13,10,11,23,15,12,1,16,17,18,27,30,28,25,26,29/E:(28,29)/F:21,19,20,4,2,5,3,6,7,22,8,9,24,14,13,10,11,23,15,12,1,16,17,18,27,30,28,26,25,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s10s11;s4;s5s8;s9s12;s6s10s13;s7s11;s8s9s17;s16;s17;;;s1s22;s13s21s22;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: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;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.6025,.5011,0;3.5665,6.5397,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;3.0337,1.7632,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;3.0358,.2516,0;3.4786,7.0319,0;

Duplicates ChEBI184945

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.sdf

Formula	C₂₄H₄₀O₆
MW	424.58
InChIKey	HWMAQRANSTVMQX-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	-323.49156
PM7_Total_Energy_ev	-5261.9303
PM7_Electronic_Energy_ev	-50932.91798
PM7_Dipole_Debye	2.23802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	411.28
PM7_COSMO_Volue_cubic_ang	538.27
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	2.2541739088820827
OPENEYE_Name	(2~{R},4~{R})-2-hydroxy-4-[(3~{R},5~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,7-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)(C(CC(C1CCC2C1(CCC3C2C(CC4(C3(CCC(C4)O)C)O)O)C)C)O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@](C1)(O)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C[C@H](C(=O)O)O)C)C)O)C
InChI	1/C24H40O6/c1-13(10-18(26)21(28)29)15-4-5-16-20-17(7-8-22(15,16)2)23(3)9-6-14(25)11-24(23,30)12-19(20)27/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H40O6/c1-13(10-18(26)21(28)29)15-4-5-16-20-17(7-8-22(15,16)2)23(3)9-6-14(25)11-24(23,30)12-19(20)27/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:21,19,20,4,2,5,3,6,7,22,8,9,24,14,13,10,11,23,15,12,1,16,17,18,27,30,28,25,26,29/E:(28,29)/F:21,19,20,4,2,5,3,6,7,22,8,9,24,14,13,10,11,23,15,12,1,16,17,18,27,30,28,26,25,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s10s11;s4;s5s8;s9s12;s6s10s13;s7s11;s8s9s17;s16;s17;;;s1s22;s13s21s22;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: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;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.6025,.5011,0;3.5665,6.5397,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;3.0337,1.7632,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;3.0358,.2516,0;3.4786,7.0319,0;
Duplicates	ChEBI184945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184945.sdf