CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191487_s0 (105284)

Formula C₃₅H₅₄O₈

MW 602.81

InChIKey SSISLAMFCZQHEH-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 6.2519

PSA 119.36

MR 166.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.3044

PM7_Total_Energy_ev -7392.18711

PM7_Electronic_Energy_ev -88906.1154

PM7_Dipole_Debye 4.85394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 553.49

PM7_COSMO_Volue_cubic_ang 786.72

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 2.4402044994944387

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-acetoxy-15-hydroxy-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)O)C

Canonical_SMILES CO[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/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+/t20-,24+,25-,26-,27+,28+,29-,33+,34+,35+/m0/s1

AuxInfo 1/1/N:23,31,25,24,29,30,26,28,27,32,3,33,8,10,11,9,13,12,4,34,7,6,1,16,35,14,15,18,17,2,5,22,19,21,20,38,37,40,36,39,43,42,41/E:(5,6)(39,40)/F:23,31,25,24,29,30,26,28,27,32,3,33,8,10,11,9,13,12,4,34,7,6,1,16,35,14,15,18,17,2,5,22,19,21,20,38,37,40,39,36,43,42,41/E:(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s1;s8;;s10;;;s2s12;s12;s13;s10;s13;s1s11s15;s2s18;s9s16s20;s15s17;s4;s6;s7;s19;s20;s21;s22;s22;;;s3;s16s31;s33s34;d5;d6;d7;s5;s18;s6s17;s7s35;s14s32;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;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;s32;s33;s33;s34;s35;s39;s40;/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;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;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;5.5353,6.8914,0;7.9139,7.5884,0;7.0915,1.5048,0;-1.7237,.3022,0;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;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;7.3409,1.0715,0;

Duplicates ChEBI191487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.sdf

Formula	C₃₅H₅₄O₈
MW	602.81
InChIKey	SSISLAMFCZQHEH-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	6.2519
PSA	119.36
MR	166.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.3044
PM7_Total_Energy_ev	-7392.18711
PM7_Electronic_Energy_ev	-88906.1154
PM7_Dipole_Debye	4.85394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	553.49
PM7_COSMO_Volue_cubic_ang	786.72
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	2.4402044994944387
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-acetoxy-15-hydroxy-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)O)C
Canonical_SMILES	CO[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/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+/t20-,24+,25-,26-,27+,28+,29-,33+,34+,35+/m0/s1
AuxInfo	1/1/N:23,31,25,24,29,30,26,28,27,32,3,33,8,10,11,9,13,12,4,34,7,6,1,16,35,14,15,18,17,2,5,22,19,21,20,38,37,40,36,39,43,42,41/E:(5,6)(39,40)/F:23,31,25,24,29,30,26,28,27,32,3,33,8,10,11,9,13,12,4,34,7,6,1,16,35,14,15,18,17,2,5,22,19,21,20,38,37,40,39,36,43,42,41/E:(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s1;s8;;s10;;;s2s12;s12;s13;s10;s13;s1s11s15;s2s18;s9s16s20;s15s17;s4;s6;s7;s19;s20;s21;s22;s22;;;s3;s16s31;s33s34;d5;d6;d7;s5;s18;s6s17;s7s35;s14s32;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;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;s32;s33;s33;s34;s35;s39;s40;/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;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;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;5.5353,6.8914,0;7.9139,7.5884,0;7.0915,1.5048,0;-1.7237,.3022,0;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;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;7.3409,1.0715,0;
Duplicates	ChEBI191487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191487_s0.sdf