CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198006 (2540908)

Formula C₃₈H₅₈O₁₀

MW 674.87

InChIKey DAENTWBIFQKLIO-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.7402

PSA 164.5

MR 181.951

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.04993

PM7_Total_Energy_ev -8406.8267

PM7_Electronic_Energy_ev -99591.72862

PM7_Dipole_Debye 6.40215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 629.71

PM7_COSMO_Volue_cubic_ang 862.19

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.384758459530026

OPENEYE_Name (3~{R})-5-[[(2~{R},3~{R},5~{R},10~{S},13~{R},14~{R},17~{R})-3-acetoxy-17-[(1~{R})-5-hydroxy-1,5-dimethyl-4-oxo-hexyl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

SMILES C12=C(CCC3(C1(CCC3C(C)CCC(=O)C(C)(C)O)C)C)C4(CC(C(C(C4CC2=O)(C)C)OC(=O)C)OC(=O)CC(C)(CC(=O)O)O)C

Canonical_SMILES CC(=O)O[C@H]1[C@H](OC(=O)C[C@@](CC(=O)O)(O)C)C[C@]2([C@H](C1(C)C)CC(=O)C1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(O)(C)C)C)C)C

InChI 1/C38H58O10/c1-21(11-12-28(41)34(5,6)45)23-13-16-38(10)31-24(14-15-37(23,38)9)36(8)18-26(48-30(44)20-35(7,46)19-29(42)43)32(47-22(2)39)33(3,4)27(36)17-25(31)40/h21,23,26-27,32,45-46H,11-20H2,1-10H3,(H,42,43)/f/h42H

InChI_3D 1S/C38H58O10/c1-21(11-12-28(41)34(5,6)45)23-13-16-38(10)31-24(14-15-37(23,38)9)36(8)18-26(48-30(44)20-35(7,46)19-29(42)43)32(47-22(2)39)33(3,4)27(36)17-25(31)40/h21,23,26-27,32,45-46H,11-20H2,1-10H3,(H,42,43)/t21-,23-,26-,27+,32+,35-,36-,37-,38+/m1/s1

AuxInfo 1/1/N:28,22,26,27,29,30,31,24,25,23,35,32,11,8,10,12,9,13,33,34,36,5,15,2,3,16,14,4,6,7,1,17,21,37,38,19,20,18,41,39,40,42,44,43,45,46,47,48/E:(3,4)(5,6)(42,43)/F:28,22,26,27,29,30,31,24,25,23,35,32,11,8,10,12,9,13,33,34,36,5,15,2,3,16,14,4,6,7,1,17,21,37,38,19,20,18,41,39,40,44,42,43,45,46,47,48/E:(3,4)(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;s3;s8;;s11;;s9;s11;s13;s16;s1s12;s2s13s14;s10s15s18;s14s17;s5;s18;s19;s20;s21;s21;;;;;s4;s6;s7;s32;s15s28s35;s4s29s30;s31s33s34;d3;d4;d5;d6;d7;s6;s37;s38;s5s17;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s44;s45;s46;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;6.3847,6.2994,0;-1.3247,-1.1159,0;-5.5666,.8925,0;-1.6288,1.5948,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;-1.6648,-2.0563,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.9852,5.0191,0;7.6651,6.9,0;-3.4221,.2592,0;5.6201,5.6549,0;-4.5821,1.0681,0;-2.6132,1.4192,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;-3.5977,1.2437,0;4.3402,-.4988,0;6.2089,7.2839,0;-1.9689,-.3511,0;-6.2109,1.6573,0;-1.2886,2.5352,0;-5.9068,-.0479,0;8.2656,5.6196,0;-3.7733,2.2281,0;-.3402,-.9404,0;-.9845,.83,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1728,1.4748,0;-.4925,.0863,0;-1.1947,-2.2264,0;-2.135,-1.8862,0;-1.8349,-2.5265,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;-2.9299,.347,0;-3.9143,.1714,0;-3.3343,-.233,0;5.2978,6.0373,0;5.9423,5.2726,0;-4.6699,1.5603,0;-4.4944,.5759,0;-2.701,1.9115,0;-2.5254,.927,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-6.399,-.1356,0;8.3535,5.1274,0;-4.2434,2.3982,0;

Duplicates CHEMBL5198006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.sdf

Formula	C₃₈H₅₈O₁₀
MW	674.87
InChIKey	DAENTWBIFQKLIO-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.7402
PSA	164.5
MR	181.951
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.04993
PM7_Total_Energy_ev	-8406.8267
PM7_Electronic_Energy_ev	-99591.72862
PM7_Dipole_Debye	6.40215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	629.71
PM7_COSMO_Volue_cubic_ang	862.19
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.384758459530026
OPENEYE_Name	(3~{R})-5-[[(2~{R},3~{R},5~{R},10~{S},13~{R},14~{R},17~{R})-3-acetoxy-17-[(1~{R})-5-hydroxy-1,5-dimethyl-4-oxo-hexyl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	C12=C(CCC3(C1(CCC3C(C)CCC(=O)C(C)(C)O)C)C)C4(CC(C(C(C4CC2=O)(C)C)OC(=O)C)OC(=O)CC(C)(CC(=O)O)O)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H](OC(=O)C[C@@](CC(=O)O)(O)C)C[C@]2([C@H](C1(C)C)CC(=O)C1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(O)(C)C)C)C)C
InChI	1/C38H58O10/c1-21(11-12-28(41)34(5,6)45)23-13-16-38(10)31-24(14-15-37(23,38)9)36(8)18-26(48-30(44)20-35(7,46)19-29(42)43)32(47-22(2)39)33(3,4)27(36)17-25(31)40/h21,23,26-27,32,45-46H,11-20H2,1-10H3,(H,42,43)/f/h42H
InChI_3D	1S/C38H58O10/c1-21(11-12-28(41)34(5,6)45)23-13-16-38(10)31-24(14-15-37(23,38)9)36(8)18-26(48-30(44)20-35(7,46)19-29(42)43)32(47-22(2)39)33(3,4)27(36)17-25(31)40/h21,23,26-27,32,45-46H,11-20H2,1-10H3,(H,42,43)/t21-,23-,26-,27+,32+,35-,36-,37-,38+/m1/s1
AuxInfo	1/1/N:28,22,26,27,29,30,31,24,25,23,35,32,11,8,10,12,9,13,33,34,36,5,15,2,3,16,14,4,6,7,1,17,21,37,38,19,20,18,41,39,40,42,44,43,45,46,47,48/E:(3,4)(5,6)(42,43)/F:28,22,26,27,29,30,31,24,25,23,35,32,11,8,10,12,9,13,33,34,36,5,15,2,3,16,14,4,6,7,1,17,21,37,38,19,20,18,41,39,40,44,42,43,45,46,47,48/E:(3,4)(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;s3;s8;;s11;;s9;s11;s13;s16;s1s12;s2s13s14;s10s15s18;s14s17;s5;s18;s19;s20;s21;s21;;;;;s4;s6;s7;s32;s15s28s35;s4s29s30;s31s33s34;d3;d4;d5;d6;d7;s6;s37;s38;s5s17;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s44;s45;s46;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;6.3847,6.2994,0;-1.3247,-1.1159,0;-5.5666,.8925,0;-1.6288,1.5948,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;-1.6648,-2.0563,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.9852,5.0191,0;7.6651,6.9,0;-3.4221,.2592,0;5.6201,5.6549,0;-4.5821,1.0681,0;-2.6132,1.4192,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;-3.5977,1.2437,0;4.3402,-.4988,0;6.2089,7.2839,0;-1.9689,-.3511,0;-6.2109,1.6573,0;-1.2886,2.5352,0;-5.9068,-.0479,0;8.2656,5.6196,0;-3.7733,2.2281,0;-.3402,-.9404,0;-.9845,.83,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1728,1.4748,0;-.4925,.0863,0;-1.1947,-2.2264,0;-2.135,-1.8862,0;-1.8349,-2.5265,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;-2.9299,.347,0;-3.9143,.1714,0;-3.3343,-.233,0;5.2978,6.0373,0;5.9423,5.2726,0;-4.6699,1.5603,0;-4.4944,.5759,0;-2.701,1.9115,0;-2.5254,.927,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-6.399,-.1356,0;8.3535,5.1274,0;-4.2434,2.3982,0;
Duplicates	CHEMBL5198006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198006.sdf