CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184934 (99625)

Formula C₂₉H₄₄O₄

MW 456.66

InChIKey FQQBBMUNHBMJPB-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 6.3327

PSA 74.6

MR 134.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.26242

PM7_Total_Energy_ev -5338.94309

PM7_Electronic_Energy_ev -55098.57158

PM7_Dipole_Debye 5.55138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 461.41

PM7_COSMO_Volue_cubic_ang 606.33

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.465824730907227

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-4-hydroxy-1,5-dimethyl-hex-5-enyl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C(=C)C)(CC)O)C(=O)O

Canonical_SMILES CC[C@](C(=C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)O)C)O

InChI 1/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1

AuxInfo 1/1/N:23,4,21,24,22,25,7,9,13,11,26,8,12,10,27,14,1,5,28,2,3,15,18,16,17,6,19,29,20,30,31,32,33/E:(31,32)/F:23,4,21,24,22,25,7,9,13,11,26,8,12,10,27,14,1,5,28,2,3,15,18,16,17,6,19,29,20,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s3;s7;s8;;;s11;s12;s9;s12s15;s11s15;s13;s2s10s16;s6s14s17s18;s5;s19;;;s23;;s26;s18s24s26;s5s25s27;d3;d6;s6;s29;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:.8679,-.4977,0;1.7371,0,0;;8.5731,6.0305,0;7.6327,6.3705,0;5.2163,2.0206,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;7.4568,7.3549,0;.8686,.5076,0;8.157,4.1967,0;3.9297,4.5571,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;6.8681,5.726,0;-.8653,-.5013,0;6.081,2.5228,0;5.2188,1.0206,0;6.2236,6.4906,0;.8677,-.9977,0;8.9554,6.3528,0;8.661,5.5383,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;8.5393,4.519,0;7.7747,3.8745,0;8.4793,3.8144,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;7.8949,5.2836,0;7.1302,4.6391,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;5.6525,.7717,0;5.7314,6.4027,0;

Duplicates ChEBI184934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.sdf

Formula	C₂₉H₄₄O₄
MW	456.66
InChIKey	FQQBBMUNHBMJPB-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	6.3327
PSA	74.6
MR	134.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.26242
PM7_Total_Energy_ev	-5338.94309
PM7_Electronic_Energy_ev	-55098.57158
PM7_Dipole_Debye	5.55138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	461.41
PM7_COSMO_Volue_cubic_ang	606.33
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.465824730907227
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-4-hydroxy-1,5-dimethyl-hex-5-enyl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C(=C)C)(CC)O)C(=O)O
Canonical_SMILES	CC[C@](C(=C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)O)C)O
InChI	1/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
AuxInfo	1/1/N:23,4,21,24,22,25,7,9,13,11,26,8,12,10,27,14,1,5,28,2,3,15,18,16,17,6,19,29,20,30,31,32,33/E:(31,32)/F:23,4,21,24,22,25,7,9,13,11,26,8,12,10,27,14,1,5,28,2,3,15,18,16,17,6,19,29,20,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s3;s7;s8;;;s11;s12;s9;s12s15;s11s15;s13;s2s10s16;s6s14s17s18;s5;s19;;;s23;;s26;s18s24s26;s5s25s27;d3;d6;s6;s29;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:.8679,-.4977,0;1.7371,0,0;;8.5731,6.0305,0;7.6327,6.3705,0;5.2163,2.0206,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;7.4568,7.3549,0;.8686,.5076,0;8.157,4.1967,0;3.9297,4.5571,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;6.8681,5.726,0;-.8653,-.5013,0;6.081,2.5228,0;5.2188,1.0206,0;6.2236,6.4906,0;.8677,-.9977,0;8.9554,6.3528,0;8.661,5.5383,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;8.5393,4.519,0;7.7747,3.8745,0;8.4793,3.8144,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;7.8949,5.2836,0;7.1302,4.6391,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;5.6525,.7717,0;5.7314,6.4027,0;
Duplicates	ChEBI184934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184934.sdf