CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180194_s0 (96095)

Formula C₂₈H₄₂O₂

MW 410.64

InChIKey IVVQZKHUQOPDBT-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 5

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 5.76

logP 6.5098

PSA 37.3

MR 127.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.28094

PM7_Total_Energy_ev -4597.45418

PM7_Electronic_Energy_ev -45649.07421

PM7_Dipole_Debye 6.97343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 441

PM7_COSMO_Volue_cubic_ang 563.14

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 2.4251069786878396

OPENEYE_Name (6~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-6-hydroxy-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2C(C=C3C(C2(CCC1=O)C)CCC4(C3CCC4C(C=CC(C)C(C)C)C)C)O

Canonical_SMILES CC([C@H](/C=C/[C@@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H](C2=CC(=O)CC[C@@]12C)O)C)C)C

InChI 1/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3

InChI_3D 1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+/t18-,19-,22-,23+,24+,26+,27-,28-/m0/s1

AuxInfo 1/0/N:24,25,23,22,21,20,7,6,12,10,8,11,9,13,1,2,28,27,26,5,4,17,16,15,3,14,19,18,29,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;w6;s5;s8;;;s10;s11;s2s3;s4s11;s4s10;s12;s3s9s15;s13s16s17;s18;s19;;;;;s6s17s22;s7s23;s24s25s27;d5;s14;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;;5.3388,4.437,0;5.163,5.4214,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;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;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.8653,-.5013,0;3.246,-1.2653,0;.8677,-.9977,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.2824,-.882,0;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;3.0748,-1.7351,0;

Duplicates ChEBI180194_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.sdf

Formula	C₂₈H₄₂O₂
MW	410.64
InChIKey	IVVQZKHUQOPDBT-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	5
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	5.76
logP	6.5098
PSA	37.3
MR	127.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.28094
PM7_Total_Energy_ev	-4597.45418
PM7_Electronic_Energy_ev	-45649.07421
PM7_Dipole_Debye	6.97343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	441
PM7_COSMO_Volue_cubic_ang	563.14
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	2.4251069786878396
OPENEYE_Name	(6~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-6-hydroxy-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(C=C3C(C2(CCC1=O)C)CCC4(C3CCC4C(C=CC(C)C(C)C)C)C)O
Canonical_SMILES	CC([C@H](/C=C/[C@@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H](C2=CC(=O)CC[C@@]12C)O)C)C)C
InChI	1/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3
InChI_3D	1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+/t18-,19-,22-,23+,24+,26+,27-,28-/m0/s1
AuxInfo	1/0/N:24,25,23,22,21,20,7,6,12,10,8,11,9,13,1,2,28,27,26,5,4,17,16,15,3,14,19,18,29,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;w6;s5;s8;;;s10;s11;s2s3;s4s11;s4s10;s12;s3s9s15;s13s16s17;s18;s19;;;;;s6s17s22;s7s23;s24s25s27;d5;s14;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;;5.3388,4.437,0;5.163,5.4214,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;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;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.8653,-.5013,0;3.246,-1.2653,0;.8677,-.9977,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.2824,-.882,0;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;3.0748,-1.7351,0;
Duplicates	ChEBI180194_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180194_s0.sdf