CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31826 (9817)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey TXUICONDJPYNPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 6.6465

PSA 43.37

MR 123.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.43112

PM7_Total_Energy_ev -4771.1898

PM7_Electronic_Energy_ev -46244.93952

PM7_Dipole_Debye 6.00711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 451.39

PM7_COSMO_Volue_cubic_ang 554.66

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.4175639713408392

OPENEYE_Name [(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

SMILES C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4OC(=O)CCCCCC)C)C)C

Canonical_SMILES CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C

InChI 1/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3

InChI_3D 1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1

AuxInfo 1/0/N:22,19,21,20,24,26,27,25,23,6,7,8,10,9,11,1,5,2,12,3,13,15,14,16,4,18,17,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s8;s9;s5s6;s7;s9s13;s8s13;s10;s2s12s14;s11s15s16;s2;s17;s18;;s4;s22;s23;s24;s25s26;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:0,1.0056,0;.8679,1.5135,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;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;.8679,3.2635,0;.8686,.5076,0;5.2163,2.0206,0;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.9462,10.2164,0;.1816,9.5719,0;.2416,10.2764,0;4.1686,6.3933,0;3.404,5.7488,0;.826,8.8073,0;1.5907,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;

Duplicates ChEBI31826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	TXUICONDJPYNPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	6.6465
PSA	43.37
MR	123.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.43112
PM7_Total_Energy_ev	-4771.1898
PM7_Electronic_Energy_ev	-46244.93952
PM7_Dipole_Debye	6.00711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	451.39
PM7_COSMO_Volue_cubic_ang	554.66
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.4175639713408392
OPENEYE_Name	[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
SMILES	C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4OC(=O)CCCCCC)C)C)C
Canonical_SMILES	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C
InChI	1/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3
InChI_3D	1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1
AuxInfo	1/0/N:22,19,21,20,24,26,27,25,23,6,7,8,10,9,11,1,5,2,12,3,13,15,14,16,4,18,17,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s8;s9;s5s6;s7;s9s13;s8s13;s10;s2s12s14;s11s15s16;s2;s17;s18;;s4;s22;s23;s24;s25s26;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:0,1.0056,0;.8679,1.5135,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;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;.8679,3.2635,0;.8686,.5076,0;5.2163,2.0206,0;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.9462,10.2164,0;.1816,9.5719,0;.2416,10.2764,0;4.1686,6.3933,0;3.404,5.7488,0;.826,8.8073,0;1.5907,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;
Duplicates	ChEBI31826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31826.sdf