CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186602 (101115)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey DBKCKIVBUXCUCX-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.6569

PSA 94.83

MR 112.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.48607

PM7_Total_Energy_ev -4939.55471

PM7_Electronic_Energy_ev -47543.37468

PM7_Dipole_Debye 3.51148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 399.27

PM7_COSMO_Volue_cubic_ang 516.94

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 2.1648588487889606

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

SMILES C1(=O)C2C(CCC3C2(CCC(C3)O)C)C4CCC(C4(C1O)C)C(C)CCC(=O)O

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

InChI 1/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,22-,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,3,4,6,5,22,7,8,9,24,12,16,13,15,14,2,10,1,11,17,18,29,26,27,25,28/E:(26,27)/F:21,19,20,23,3,4,6,5,22,7,8,9,24,12,16,13,15,14,2,10,1,11,17,18,29,27,26,25,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;s1;s1;s3s9;s4s10;s5s13;s6;s7s9;s8s10s12;s11s14s15;s17;s18;;s2;s22;s15s21s23;d1;d2;s2;s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:2.5967,2.5196,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;2.4973,7.6003,0;1.173,6.484,0;2.3515,4.366,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;1.859,4.28,0;-1.0876,-1.7334,0;

Duplicates ChEBI186602;ChEBI186606

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	DBKCKIVBUXCUCX-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.6569
PSA	94.83
MR	112.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.48607
PM7_Total_Energy_ev	-4939.55471
PM7_Electronic_Energy_ev	-47543.37468
PM7_Dipole_Debye	3.51148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	399.27
PM7_COSMO_Volue_cubic_ang	516.94
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	2.1648588487889606
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{S},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)C2C(CCC3C2(CCC(C3)O)C)C4CCC(C4(C1O)C)C(C)CCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@H]([C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
InChI	1/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,22-,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,3,4,6,5,22,7,8,9,24,12,16,13,15,14,2,10,1,11,17,18,29,26,27,25,28/E:(26,27)/F:21,19,20,23,3,4,6,5,22,7,8,9,24,12,16,13,15,14,2,10,1,11,17,18,29,27,26,25,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;s1;s1;s3s9;s4s10;s5s13;s6;s7s9;s8s10s12;s11s14s15;s17;s18;;s2;s22;s15s21s23;d1;d2;s2;s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:2.5967,2.5196,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;2.4973,7.6003,0;1.173,6.484,0;2.3515,4.366,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;1.859,4.28,0;-1.0876,-1.7334,0;
Duplicates	ChEBI186602;ChEBI186606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186602.sdf