CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185420 (100051)

Formula C₃₁H₄₂O₅

MW 494.67

InChIKey JFWKHVJJUMJZAN-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 6.4555

PSA 80.67

MR 143.554

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.28057

PM7_Total_Energy_ev -5851.6293

PM7_Electronic_Energy_ev -59964.28526

PM7_Dipole_Debye 4.56696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 492.53

PM7_COSMO_Volue_cubic_ang 653.53

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 3.0693969986357437

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R},4~{R})-4-acetoxy-4-ethyl-1,5-dimethyl-hex-5-enyl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid

SMILES C1=CC2C(CCC3(C2CCC3C(C)CCC(C(=C)C)(CC)OC(=O)C)C(=O)O)C4(C1=CC(=O)C=C4)C

Canonical_SMILES CC[C@@](C(=C)C)(OC(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C)C(=O)O)C

InChI 1/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1

AuxInfo 1/1/N:25,8,22,26,23,24,27,1,4,14,12,28,2,13,5,29,15,3,9,30,11,6,7,16,19,17,18,10,20,31,21,34,32,33,35,36/E:(34,35)/F:25,8,22,26,23,24,27,1,4,14,12,28,2,13,5,29,15,3,9,30,11,6,7,16,19,17,18,10,20,31,21,34,32,35,33,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;d8;;;;;s12;s13;s4;s13s16;s12s16;s14;s5s6s17;s10s15s18s19;s9;s11;s20;;;s25;;s28;s19s26s28;s9s27s29;d7;d10;d11;s10;s11s31;s1;s2;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;/rC:2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;1.7371,0,0;;4.7558,6.8882,0;5.7402,7.0641,0;5.2163,2.0206,0;8.0136,5.7107,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;6.0801,8.0045,0;8.6581,4.946,0;.8686,.5076,0;7.9139,7.5884,0;3.4464,5.1306,0;7.1493,6.9439,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;-.8653,-.5013,0;6.081,2.5228,0;8.3535,6.6511,0;5.2188,1.0206,0;7.0292,5.5348,0;2.6036,-.9989,0;-.4337,1.2543,0;.8677,-.9977,0;3.9075,-.2483,0;.8679,2.0135,0;4.5858,6.418,0;4.4335,7.2705,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.6099,8.1745,0;6.5504,7.8345,0;6.2501,8.4747,0;8.2758,4.6238,0;9.0404,5.2683,0;8.9803,4.5637,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8271,7.3262,0;7.4716,6.5616,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;5.6525,.7717,0;

Duplicates ChEBI185420

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.sdf

Formula	C₃₁H₄₂O₅
MW	494.67
InChIKey	JFWKHVJJUMJZAN-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	6.4555
PSA	80.67
MR	143.554
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.28057
PM7_Total_Energy_ev	-5851.6293
PM7_Electronic_Energy_ev	-59964.28526
PM7_Dipole_Debye	4.56696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	492.53
PM7_COSMO_Volue_cubic_ang	653.53
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	3.0693969986357437
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R},4~{R})-4-acetoxy-4-ethyl-1,5-dimethyl-hex-5-enyl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILES	C1=CC2C(CCC3(C2CCC3C(C)CCC(C(=C)C)(CC)OC(=O)C)C(=O)O)C4(C1=CC(=O)C=C4)C
Canonical_SMILES	CC[C@@](C(=C)C)(OC(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C)C(=O)O)C
InChI	1/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1
AuxInfo	1/1/N:25,8,22,26,23,24,27,1,4,14,12,28,2,13,5,29,15,3,9,30,11,6,7,16,19,17,18,10,20,31,21,34,32,33,35,36/E:(34,35)/F:25,8,22,26,23,24,27,1,4,14,12,28,2,13,5,29,15,3,9,30,11,6,7,16,19,17,18,10,20,31,21,34,32,35,33,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;d8;;;;;s12;s13;s4;s13s16;s12s16;s14;s5s6s17;s10s15s18s19;s9;s11;s20;;;s25;;s28;s19s26s28;s9s27s29;d7;d10;d11;s10;s11s31;s1;s2;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;/rC:2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;1.7371,0,0;;4.7558,6.8882,0;5.7402,7.0641,0;5.2163,2.0206,0;8.0136,5.7107,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;6.0801,8.0045,0;8.6581,4.946,0;.8686,.5076,0;7.9139,7.5884,0;3.4464,5.1306,0;7.1493,6.9439,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;-.8653,-.5013,0;6.081,2.5228,0;8.3535,6.6511,0;5.2188,1.0206,0;7.0292,5.5348,0;2.6036,-.9989,0;-.4337,1.2543,0;.8677,-.9977,0;3.9075,-.2483,0;.8679,2.0135,0;4.5858,6.418,0;4.4335,7.2705,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.6099,8.1745,0;6.5504,7.8345,0;6.2501,8.4747,0;8.2758,4.6238,0;9.0404,5.2683,0;8.9803,4.5637,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8271,7.3262,0;7.4716,6.5616,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;5.6525,.7717,0;
Duplicates	ChEBI185420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185420.sdf