CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193543 (106874)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey RRRJFLXVNRAKLH-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

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 1.72

logP 3.5129

PSA 97.99

MR 113.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.90379

PM7_Total_Energy_ev -4939.33645

PM7_Electronic_Energy_ev -47152.25263

PM7_Dipole_Debye 4.13661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 401.91

PM7_COSMO_Volue_cubic_ang 519.83

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 1.6998050985171644

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

SMILES C12=C3C(CC(C3(C(CC1C4(CCC(CC4CC2)O)C)O)C)C(C)CCC(=O)O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](C[C@H]3O)[C@@H](CCC(=O)O)C)C

InChI 1/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-20,25-27H,4-12H2,1-3H3,(H,28,29)/f/h28H

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

AuxInfo 1/1/N:21,20,19,23,5,4,22,6,7,10,9,8,24,13,15,1,14,11,12,16,3,2,18,17,28,27,29,25,26/E:(28,29)/F:21,20,19,23,5,4,22,6,7,10,9,8,24,13,15,1,14,11,12,16,3,2,18,17,28,27,29,26,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;;;s1s8;s2s9;s5s10;s9;s6s10;s8;s2s14s16;s7s11s13;s17;s18;;s3;s22;s14s21s23;d3;s3;s12;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;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;7.0915,1.5048,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;7.3409,1.0715,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI193543

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	RRRJFLXVNRAKLH-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
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	1.72
logP	3.5129
PSA	97.99
MR	113.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.90379
PM7_Total_Energy_ev	-4939.33645
PM7_Electronic_Energy_ev	-47152.25263
PM7_Dipole_Debye	4.13661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	401.91
PM7_COSMO_Volue_cubic_ang	519.83
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	1.6998050985171644
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},12~{S},13~{R},15~{R},17~{R})-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C12=C3C(CC(C3(C(CC1C4(CCC(CC4CC2)O)C)O)C)C(C)CCC(=O)O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](C[C@H]3O)[C@@H](CCC(=O)O)C)C
InChI	1/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-20,25-27H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-20,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,19-,20+,23+,24+/m1/s1
AuxInfo	1/1/N:21,20,19,23,5,4,22,6,7,10,9,8,24,13,15,1,14,11,12,16,3,2,18,17,28,27,29,25,26/E:(28,29)/F:21,20,19,23,5,4,22,6,7,10,9,8,24,13,15,1,14,11,12,16,3,2,18,17,28,27,29,26,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;;;s1s8;s2s9;s5s10;s9;s6s10;s8;s2s14s16;s7s11s13;s17;s18;;s3;s22;s14s21s23;d3;s3;s12;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;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;7.0915,1.5048,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;7.3409,1.0715,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI193543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193543.sdf