CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190086_s0 (104186)

Formula C₃₇H₅₆O₉

MW 644.84

InChIKey GXKWNYCHKLAQPO-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.32

logP 6.8227

PSA 125.43

MR 176.241

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.70908

PM7_Total_Energy_ev -7960.54924

PM7_Electronic_Energy_ev -98891.70928

PM7_Dipole_Debye 4.91451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 588.36

PM7_COSMO_Volue_cubic_ang 836.72

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.4197726490507385

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})-3,15-diacetoxy-7-methoxy-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)C4(C(CC(C4(CC2)C)C(C)C(CC=C(C(=O)O)C)OC(=O)C)OC(=O)C)C

Canonical_SMILES CO[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2(C2=C1[C@@]1(C)[C@H](OC(=O)C)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/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28-,29+,30-,31+,35+,36+,37+/m0/s1

AuxInfo 1/1/N:24,33,27,25,26,31,32,28,30,29,34,3,35,9,11,12,10,14,13,4,36,8,6,7,1,17,37,15,16,18,19,2,5,23,20,22,21,41,39,40,38,42,46,45,43,44/E:(6,7)(41,42)/F:24,33,27,25,26,31,32,28,30,29,34,3,35,9,11,12,10,14,13,4,36,8,6,7,1,17,37,15,16,18,19,2,5,23,20,22,21,41,39,40,42,38,46,45,43,44/E:(6,7)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s36;d5;d6;d7;d8;s5;s6s18;s7s19;s8s37;s15s34;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;s34;s35;s35;s36;s37;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;-2.0666,1.2416,0;7.5904,.6381,0;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;-3.0516,1.4142,0;8.5904,.6368,0;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;4.1563,-1.878,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;9.0302,6.2641,0;-1.4246,2.0082,0;7.0893,-.2272,0;5.5353,6.8914,0;7.9139,7.5884,0;-1.7237,.3022,0;7.0915,1.5048,0;4.211,5.7751,0;3.8155,-.9379,0;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;3.9673,.0885,0;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;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;8.5897,.1368,0;8.591,1.1368,0;9.0904,.6362,0;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;3.6862,-2.0484,0;4.6264,-1.7076,0;4.3267,-2.3481,0;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;

Duplicates ChEBI190086_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.sdf

Formula	C₃₇H₅₆O₉
MW	644.84
InChIKey	GXKWNYCHKLAQPO-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.32
logP	6.8227
PSA	125.43
MR	176.241
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.70908
PM7_Total_Energy_ev	-7960.54924
PM7_Electronic_Energy_ev	-98891.70928
PM7_Dipole_Debye	4.91451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	588.36
PM7_COSMO_Volue_cubic_ang	836.72
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.4197726490507385
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})-3,15-diacetoxy-7-methoxy-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)C4(C(CC(C4(CC2)C)C(C)C(CC=C(C(=O)O)C)OC(=O)C)OC(=O)C)C
Canonical_SMILES	CO[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2(C2=C1[C@@]1(C)[C@H](OC(=O)C)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/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28-,29+,30-,31+,35+,36+,37+/m0/s1
AuxInfo	1/1/N:24,33,27,25,26,31,32,28,30,29,34,3,35,9,11,12,10,14,13,4,36,8,6,7,1,17,37,15,16,18,19,2,5,23,20,22,21,41,39,40,38,42,46,45,43,44/E:(6,7)(41,42)/F:24,33,27,25,26,31,32,28,30,29,34,3,35,9,11,12,10,14,13,4,36,8,6,7,1,17,37,15,16,18,19,2,5,23,20,22,21,41,39,40,42,38,46,45,43,44/E:(6,7)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s36;d5;d6;d7;d8;s5;s6s18;s7s19;s8s37;s15s34;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;s34;s35;s35;s36;s37;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;-2.0666,1.2416,0;7.5904,.6381,0;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;-3.0516,1.4142,0;8.5904,.6368,0;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;4.1563,-1.878,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;9.0302,6.2641,0;-1.4246,2.0082,0;7.0893,-.2272,0;5.5353,6.8914,0;7.9139,7.5884,0;-1.7237,.3022,0;7.0915,1.5048,0;4.211,5.7751,0;3.8155,-.9379,0;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;3.9673,.0885,0;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;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;8.5897,.1368,0;8.591,1.1368,0;9.0904,.6362,0;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;3.6862,-2.0484,0;4.6264,-1.7076,0;4.3267,-2.3481,0;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;
Duplicates	ChEBI190086_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190086_s0.sdf