CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186882 (101366)

Formula C₂₇H₄₂O₂

MW 398.63

InChIKey AHQSISRIGWKDQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 6.4878

PSA 37.3

MR 123.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.1975

PM7_Total_Energy_ev -4475.1048

PM7_Electronic_Energy_ev -43564.11589

PM7_Dipole_Debye 3.77214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 435.48

PM7_COSMO_Volue_cubic_ang 545.81

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.4804127752572755

OPENEYE_Name (6~{R})-6-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-1-en-3-one

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=O)C(=C)C)C)C)O

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](CCC(=O)C(=C)C)C)C)C1)C

InChI 1/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-24,28H,1,6,8-16H2,2-5H3

InChI_3D 1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-24,28H,1,6,8-16H2,2-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:3,21,24,22,23,26,1,6,10,8,25,11,9,12,13,7,4,27,2,18,14,17,16,15,5,19,20,29,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s4;s19;s20;;s5;s25;s17s24s26;d5;s18;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:2.6037,-.4989,0;1.7371,0,0;5.1544,7.5512,0;5.7989,6.7866,0;5.459,5.8461,0;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;6.7833,6.9624,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;4.4745,5.6703,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.3244,8.0214,0;4.6622,7.4633,0;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;6.8712,6.4702,0;6.6954,7.4546,0;7.2755,7.0503,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;6.4857,5.4037,0;5.0166,4.8193,0;5.6611,4.0547,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI186882

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.sdf

Formula	C₂₇H₄₂O₂
MW	398.63
InChIKey	AHQSISRIGWKDQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	6.4878
PSA	37.3
MR	123.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.1975
PM7_Total_Energy_ev	-4475.1048
PM7_Electronic_Energy_ev	-43564.11589
PM7_Dipole_Debye	3.77214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	435.48
PM7_COSMO_Volue_cubic_ang	545.81
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.4804127752572755
OPENEYE_Name	(6~{R})-6-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-1-en-3-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=O)C(=C)C)C)C)O
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](CCC(=O)C(=C)C)C)C)C1)C
InChI	1/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-24,28H,1,6,8-16H2,2-5H3
InChI_3D	1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-24,28H,1,6,8-16H2,2-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:3,21,24,22,23,26,1,6,10,8,25,11,9,12,13,7,4,27,2,18,14,17,16,15,5,19,20,29,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s4;s19;s20;;s5;s25;s17s24s26;d5;s18;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:2.6037,-.4989,0;1.7371,0,0;5.1544,7.5512,0;5.7989,6.7866,0;5.459,5.8461,0;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;6.7833,6.9624,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;4.4745,5.6703,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.3244,8.0214,0;4.6622,7.4633,0;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;6.8712,6.4702,0;6.6954,7.4546,0;7.2755,7.0503,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;6.4857,5.4037,0;5.0166,4.8193,0;5.6611,4.0547,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI186882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186882.sdf