CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191815_s0 (105564)

Formula C₃₂H₄₈O₅

MW 512.73

InChIKey NXZJPJLQVAKBTH-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 6.8614

PSA 83.83

MR 149.239

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.36432

PM7_Total_Energy_ev -6056.37738

PM7_Electronic_Energy_ev -69996.32964

PM7_Dipole_Debye 4.3415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 464.95

PM7_COSMO_Volue_cubic_ang 683.59

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.185116699040913

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

SMILES C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4C1)(C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1(C)[C@H](O)C[C@@H]2[C@@H](CC/C=C(/C(=O)O)C)C)C)C

InChI 1/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25-,26-,27+,30-,31+,32-/m1/s1

AuxInfo 1/1/N:29,22,23,27,28,24,26,25,30,31,5,1,9,2,11,12,10,13,32,6,8,4,3,15,14,17,16,7,21,18,20,19,34,36,33,35,37/E:(4,5)(35,36)/F:29,22,23,27,28,24,26,25,30,31,5,1,9,2,11,12,10,13,32,6,8,4,3,15,14,17,16,7,21,18,20,19,34,36,35,33,37/E:(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s6;;s1;s2;;s11;;s9;s13;s11;s13;s4s12s14;s3s17;s10s15s19;s14s16;s6;s8;s18;s19;s20;s21;s21;;s5;s30;s15s29s31;d7;d8;s7;s17;s8s16;s1;s2;s5;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;s31;s31;s32;s35;s36;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;.5285,7.2486,0;-2.0666,1.2416,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;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;.833,5.5435,0;-3.0516,1.4142,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;-.4559,7.0728,0;-1.4246,2.0082,0;.8684,8.1891,0;7.0915,1.5048,0;-1.7237,.3022,0;3.9075,-.2483,0;2.1634,2.7691,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;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;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.5462,8.5714,0;7.3409,1.0715,0;

Duplicates ChEBI191815_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.sdf

Formula	C₃₂H₄₈O₅
MW	512.73
InChIKey	NXZJPJLQVAKBTH-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	6.8614
PSA	83.83
MR	149.239
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.36432
PM7_Total_Energy_ev	-6056.37738
PM7_Electronic_Energy_ev	-69996.32964
PM7_Dipole_Debye	4.3415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	464.95
PM7_COSMO_Volue_cubic_ang	683.59
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.185116699040913
OPENEYE_Name	(~{E},6~{R})-6-[(3~{S},5~{S},10~{S},13~{S},14~{R},15~{R},17~{R})-3-acetoxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4C1)(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1(C)[C@H](O)C[C@@H]2[C@@H](CC/C=C(/C(=O)O)C)C)C)C
InChI	1/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25-,26-,27+,30-,31+,32-/m1/s1
AuxInfo	1/1/N:29,22,23,27,28,24,26,25,30,31,5,1,9,2,11,12,10,13,32,6,8,4,3,15,14,17,16,7,21,18,20,19,34,36,33,35,37/E:(4,5)(35,36)/F:29,22,23,27,28,24,26,25,30,31,5,1,9,2,11,12,10,13,32,6,8,4,3,15,14,17,16,7,21,18,20,19,34,36,35,33,37/E:(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s6;;s1;s2;;s11;;s9;s13;s11;s13;s4s12s14;s3s17;s10s15s19;s14s16;s6;s8;s18;s19;s20;s21;s21;;s5;s30;s15s29s31;d7;d8;s7;s17;s8s16;s1;s2;s5;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;s31;s31;s32;s35;s36;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;.5285,7.2486,0;-2.0666,1.2416,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;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;.833,5.5435,0;-3.0516,1.4142,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;-.4559,7.0728,0;-1.4246,2.0082,0;.8684,8.1891,0;7.0915,1.5048,0;-1.7237,.3022,0;3.9075,-.2483,0;2.1634,2.7691,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;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;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;-3.138,.9218,0;-2.9653,1.9067,0;-3.5441,1.5006,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.5462,8.5714,0;7.3409,1.0715,0;
Duplicates	ChEBI191815_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191815_s0.sdf