CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18534 (7041)

Formula C₂₈H₄₆O

MW 398.67

InChIKey QQIOPZFVTIHASB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.08

logP 7.8429

PSA 17.07

MR 127.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.35018

PM7_Total_Energy_ev -4357.59785

PM7_Electronic_Energy_ev -44248.78226

PM7_Dipole_Debye 5.27341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 443.83

PM7_COSMO_Volue_cubic_ang 561.41

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.3929958277874475

OPENEYE_Name (8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C

Canonical_SMILES CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C

InChI 1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3

InChI_3D 1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:21,22,23,20,18,19,25,24,4,6,10,8,5,9,7,11,1,27,28,26,2,3,12,15,14,13,16,17,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;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;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;

Duplicates ChEBI18534;ChEBI175194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	QQIOPZFVTIHASB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.08
logP	7.8429
PSA	17.07
MR	127.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.35018
PM7_Total_Energy_ev	-4357.59785
PM7_Electronic_Energy_ev	-44248.78226
PM7_Dipole_Debye	5.27341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	443.83
PM7_COSMO_Volue_cubic_ang	561.41
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.3929958277874475
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C
Canonical_SMILES	CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C
InChI	1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3
InChI_3D	1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:21,22,23,20,18,19,25,24,4,6,10,8,5,9,7,11,1,27,28,26,2,3,12,15,14,13,16,17,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;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;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;
Duplicates	ChEBI18534;ChEBI175194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18534.sdf