CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189933_s0 (104046)

Formula C₃₆H₅₄O₉

MW 630.82

InChIKey GHQBLEWBYHWXAC-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.58

logP 6.1686

PSA 136.43

MR 171.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.5994

PM7_Total_Energy_ev -7811.04945

PM7_Electronic_Energy_ev -94922.65125

PM7_Dipole_Debye 6.36117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 568.84

PM7_COSMO_Volue_cubic_ang 813.26

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.5039635245001097

OPENEYE_Name (~{E},5~{S},6~{S})-5-acetoxy-6-[(3~{S},5~{S},7~{S},10~{S},13~{R},14~{S},15~{R},17~{R})-3,7-diacetoxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

SMILES C12=C(C(CC3C1(CCC(C3(C)C)OC(=O)C)C)OC(=O)C)C4(C(CC(C4(CC2)C)C(C)C(CC=C(C(=O)O)C)OC(=O)C)O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2(C2=C1[C@@]1(C)[C@H](O)C[C@@H]([C@]1(CC2)C)[C@@H]([C@@H](OC(=O)C)C/C=C(/C(=O)O)C)C)C)OC(=O)C

InChI 1/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/f/h41H

InChI_3D 1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26-,27-,28+,29+,30-,34+,35+,36+/m0/s1

AuxInfo 1/1/N:24,33,27,25,26,31,32,28,30,29,3,34,9,11,12,10,14,13,4,35,8,6,7,1,17,36,15,16,19,18,2,5,23,20,22,21,40,38,39,42,37,41,45,43,44/E:(6,7)(41,42)/F:24,33,27,25,26,31,32,28,30,29,3,34,9,11,12,10,14,13,4,35,8,6,7,1,17,36,15,16,19,18,2,5,23,20,22,21,40,38,39,42,41,37,45,43,44/E:(6,7)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;s1;s9;;s11;;;s2s13;s13;s14;s11;s14;s1s12s16;s2s19;s10s17s21;s16s18;s4;s6;s7;s8;s20;s21;s22;s23;s23;;s3;s17s33;s34s35;d5;d6;d7;d8;s5;s19;s6s15;s7s18;s8s36;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;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;s32;s33;s33;s33;s34;s34;s35;s36;s41;s42;/rC:2.6012,1.5123,0;3.4759,1.0071,0;6.3847,6.2994,0;7.3251,5.9595,0;8.0898,6.604,0;5.8404,-.4628,0;-2.0666,1.2416,0;4.5509,6.7155,0;2.5967,2.5196,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;7.501,4.9751,0;5.4973,-1.402,0;-3.0516,1.4142,0;3.9064,7.4801,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;9.0302,6.2641,0;6.8255,-.2903,0;-1.4246,2.0082,0;5.5353,6.8914,0;7.9139,7.5884,0;7.0915,1.5048,0;5.1986,.3041,0;-1.7237,.3022,0;4.211,5.7751,0;6.2968,6.7916,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.6452,-.4678,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;7.0088,4.8872,0;7.9932,5.063,0;7.5889,4.4829,0;5.0276,-1.2305,0;5.9669,-1.5736,0;5.3257,-1.8717,0;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;3.5241,7.1579,0;4.2887,7.8024,0;3.5842,7.8625,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;5.1777,4.6282,0;8.2962,7.9107,0;7.3409,1.0715,0;

Duplicates ChEBI189933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.sdf

Formula	C₃₆H₅₄O₉
MW	630.82
InChIKey	GHQBLEWBYHWXAC-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.58
logP	6.1686
PSA	136.43
MR	171.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.5994
PM7_Total_Energy_ev	-7811.04945
PM7_Electronic_Energy_ev	-94922.65125
PM7_Dipole_Debye	6.36117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	568.84
PM7_COSMO_Volue_cubic_ang	813.26
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.5039635245001097
OPENEYE_Name	(~{E},5~{S},6~{S})-5-acetoxy-6-[(3~{S},5~{S},7~{S},10~{S},13~{R},14~{S},15~{R},17~{R})-3,7-diacetoxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C12=C(C(CC3C1(CCC(C3(C)C)OC(=O)C)C)OC(=O)C)C4(C(CC(C4(CC2)C)C(C)C(CC=C(C(=O)O)C)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2(C2=C1[C@@]1(C)[C@H](O)C[C@@H]([C@]1(CC2)C)[C@@H]([C@@H](OC(=O)C)C/C=C(/C(=O)O)C)C)C)OC(=O)C
InChI	1/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/f/h41H
InChI_3D	1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26-,27-,28+,29+,30-,34+,35+,36+/m0/s1
AuxInfo	1/1/N:24,33,27,25,26,31,32,28,30,29,3,34,9,11,12,10,14,13,4,35,8,6,7,1,17,36,15,16,19,18,2,5,23,20,22,21,40,38,39,42,37,41,45,43,44/E:(6,7)(41,42)/F:24,33,27,25,26,31,32,28,30,29,3,34,9,11,12,10,14,13,4,35,8,6,7,1,17,36,15,16,19,18,2,5,23,20,22,21,40,38,39,42,41,37,45,43,44/E:(6,7)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;s1;s9;;s11;;;s2s13;s13;s14;s11;s14;s1s12s16;s2s19;s10s17s21;s16s18;s4;s6;s7;s8;s20;s21;s22;s23;s23;;s3;s17s33;s34s35;d5;d6;d7;d8;s5;s19;s6s15;s7s18;s8s36;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;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;s32;s33;s33;s33;s34;s34;s35;s36;s41;s42;/rC:2.6012,1.5123,0;3.4759,1.0071,0;6.3847,6.2994,0;7.3251,5.9595,0;8.0898,6.604,0;5.8404,-.4628,0;-2.0666,1.2416,0;4.5509,6.7155,0;2.5967,2.5196,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;7.501,4.9751,0;5.4973,-1.402,0;-3.0516,1.4142,0;3.9064,7.4801,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;9.0302,6.2641,0;6.8255,-.2903,0;-1.4246,2.0082,0;5.5353,6.8914,0;7.9139,7.5884,0;7.0915,1.5048,0;5.1986,.3041,0;-1.7237,.3022,0;4.211,5.7751,0;6.2968,6.7916,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.6452,-.4678,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;7.0088,4.8872,0;7.9932,5.063,0;7.5889,4.4829,0;5.0276,-1.2305,0;5.9669,-1.5736,0;5.3257,-1.8717,0;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;3.5241,7.1579,0;4.2887,7.8024,0;3.5842,7.8625,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;5.1777,4.6282,0;8.2962,7.9107,0;7.3409,1.0715,0;
Duplicates	ChEBI189933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189933_s0.sdf