CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193179 (106561)

Formula C₂₇H₄₂O

MW 382.63

InChIKey DGVAMOFXXLTRHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 6.6119

PSA 20.23

MR 121.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.70249

PM7_Total_Energy_ev -4179.17445

PM7_Electronic_Energy_ev -41923.17742

PM7_Dipole_Debye 2.11831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev 1.276

PM7_COSMO_Area_square_ang 418.56

PM7_COSMO_Volue_cubic_ang 541.27

PM7_Electron_Affinity_ev -1.276

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 1.5059463266082984

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-3-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C(#CC(C)C)CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC#CC(C)C)C)C)C1)C

InChI 1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3

InChI_3D 1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:22,23,24,20,21,1,2,25,3,5,9,7,10,8,11,12,6,26,27,4,17,13,16,15,14,18,19,28/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s4s11s14;s12s15s16;s18;s19;;;;s1;s2s22s23;s16s24s25;s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;/rC:3.2852,5.3217,0;2.6407,6.0864,0;2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.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;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;.8686,.5076,0;5.2163,2.0206,0;1.2316,6.2065,0;2.7609,7.4955,0;5.3388,4.437,0;3.9297,4.5571,0;1.9963,6.851,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;1.5539,5.8242,0;.9094,6.5888,0;.8493,5.8842,0;2.4386,7.8778,0;3.0831,7.1132,0;3.1432,7.8177,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;4.312,4.8794,0;3.5474,4.2349,0;1.674,7.2333,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI193179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.sdf

Formula	C₂₇H₄₂O
MW	382.63
InChIKey	DGVAMOFXXLTRHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	6.6119
PSA	20.23
MR	121.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.70249
PM7_Total_Energy_ev	-4179.17445
PM7_Electronic_Energy_ev	-41923.17742
PM7_Dipole_Debye	2.11831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	1.276
PM7_COSMO_Area_square_ang	418.56
PM7_COSMO_Volue_cubic_ang	541.27
PM7_Electron_Affinity_ev	-1.276
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	1.5059463266082984
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-3-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C(#CC(C)C)CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC#CC(C)C)C)C)C1)C
InChI	1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3
InChI_3D	1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:22,23,24,20,21,1,2,25,3,5,9,7,10,8,11,12,6,26,27,4,17,13,16,15,14,18,19,28/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s4s11s14;s12s15s16;s18;s19;;;;s1;s2s22s23;s16s24s25;s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;/rC:3.2852,5.3217,0;2.6407,6.0864,0;2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.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;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;.8686,.5076,0;5.2163,2.0206,0;1.2316,6.2065,0;2.7609,7.4955,0;5.3388,4.437,0;3.9297,4.5571,0;1.9963,6.851,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;1.5539,5.8242,0;.9094,6.5888,0;.8493,5.8842,0;2.4386,7.8778,0;3.0831,7.1132,0;3.1432,7.8177,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;4.312,4.8794,0;3.5474,4.2349,0;1.674,7.2333,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI193179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193179.sdf