CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34633 (11129)

Formula C₃₄H₄₈O₂

MW 488.75

InChIKey IHOQNBAZWVTKFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.43

logP 9.1735

PSA 26.3

MR 152.78

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.08651

PM7_Total_Energy_ev -5416.06637

PM7_Electronic_Energy_ev -56423.67138

PM7_Dipole_Debye 2.06399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 534.28

PM7_COSMO_Volue_cubic_ang 663.8

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.538232425085346

OPENEYE_Name [(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC3=CC=C4C(C3(CC2)C)CCC5(C4CCC5C(C)CCCC(C)C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C

InChI 1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3

InChI_3D 1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1

AuxInfo 1/0/N:28,29,27,25,26,1,2,3,30,32,31,4,5,7,8,15,13,16,14,17,18,12,34,33,6,9,22,10,21,20,19,11,23,24,35,36/E:(1,2)(7,8)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s6;s9;;;s13;;s16;s14;s10s14;s10s13;s15;s12s16;s9s17s19;s18s20s21;s23;s24;;;;;s30;s30;s21s27s31;s28s29s32;d11;s11s22;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-2.6039,-4.6521,0;-1.6189,-4.4793,0;-3.2504,-3.8891,0;-1.2769,-3.5341,0;-2.9084,-2.9439,0;-1.92,-2.7616,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;-1.5798,-1.8212,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;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;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.015,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;-2.2241,-1.0564,0;-.5953,-1.6456,0;-2.774,-5.1222,0;-1.2973,-4.8622,0;-3.7425,-3.9776,0;-.7844,-3.4478,0;-3.2317,-2.5624,0;2.6036,-.9989,0;3.9075,-.2483,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;6.5458,6.1083,0;7.1903,5.3437,0;4.1919,3.4703,0;7.9549,5.9882,0;

Duplicates ChEBI34633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.sdf

Formula	C₃₄H₄₈O₂
MW	488.75
InChIKey	IHOQNBAZWVTKFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.43
logP	9.1735
PSA	26.3
MR	152.78
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.08651
PM7_Total_Energy_ev	-5416.06637
PM7_Electronic_Energy_ev	-56423.67138
PM7_Dipole_Debye	2.06399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	534.28
PM7_COSMO_Volue_cubic_ang	663.8
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.538232425085346
OPENEYE_Name	[(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC3=CC=C4C(C3(CC2)C)CCC5(C4CCC5C(C)CCCC(C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
InChI	1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3
InChI_3D	1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1
AuxInfo	1/0/N:28,29,27,25,26,1,2,3,30,32,31,4,5,7,8,15,13,16,14,17,18,12,34,33,6,9,22,10,21,20,19,11,23,24,35,36/E:(1,2)(7,8)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s6;s9;;;s13;;s16;s14;s10s14;s10s13;s15;s12s16;s9s17s19;s18s20s21;s23;s24;;;;;s30;s30;s21s27s31;s28s29s32;d11;s11s22;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-2.6039,-4.6521,0;-1.6189,-4.4793,0;-3.2504,-3.8891,0;-1.2769,-3.5341,0;-2.9084,-2.9439,0;-1.92,-2.7616,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;-1.5798,-1.8212,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;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;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.015,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;-2.2241,-1.0564,0;-.5953,-1.6456,0;-2.774,-5.1222,0;-1.2973,-4.8622,0;-3.7425,-3.9776,0;-.7844,-3.4478,0;-3.2317,-2.5624,0;2.6036,-.9989,0;3.9075,-.2483,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;6.5458,6.1083,0;7.1903,5.3437,0;4.1919,3.4703,0;7.9549,5.9882,0;
Duplicates	ChEBI34633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34633.sdf