CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6836_s0 (3089)

Formula C₂₈H₄₈O

MW 400.69

InChIKey LMYZQUNLYGJIHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

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 7.9

logP 7.6347

PSA 20.23

MR 128.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.09362

PM7_Total_Energy_ev -4384.63184

PM7_Electronic_Energy_ev -46237.35894

PM7_Dipole_Debye 2.4352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev 1.45

PM7_COSMO_Area_square_ang 443.49

PM7_COSMO_Volue_cubic_ang 568.52

PM7_Electron_Affinity_ev -1.45

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 10.461

PM7_Global_Hardness_ev 5.2305

PM7_Global_Softness_ev 0.1911863110601281

PM7_Chemical_Potential_ev -3.7805

PM7_Electronigativity_ev 3.7805

PM7_Back_Donation_Energy_ev -1.307625

PM7_Electrophilicity_ev 1.3662346095019597

OPENEYE_Name (3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CCCC(C)C

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

InChI 1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3

InChI_3D 1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,21,18,20,19,24,26,25,1,3,6,4,5,7,8,9,28,27,14,2,13,12,10,11,15,17,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;s2s4;s2s5;s3;s6;s12;s7s14;s9s11s12;s8s10s13;s14;s16;s17;;;;;s24;s24;s13s21s25;s22s23s26;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.5953,-1.6456,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-1.0876,-1.7334,0;

Duplicates ChEBI6836_s0;ChEBI18378

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.sdf

Formula	C₂₈H₄₈O
MW	400.69
InChIKey	LMYZQUNLYGJIHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
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	7.9
logP	7.6347
PSA	20.23
MR	128.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.09362
PM7_Total_Energy_ev	-4384.63184
PM7_Electronic_Energy_ev	-46237.35894
PM7_Dipole_Debye	2.4352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	1.45
PM7_COSMO_Area_square_ang	443.49
PM7_COSMO_Volue_cubic_ang	568.52
PM7_Electron_Affinity_ev	-1.45
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	10.461
PM7_Global_Hardness_ev	5.2305
PM7_Global_Softness_ev	0.1911863110601281
PM7_Chemical_Potential_ev	-3.7805
PM7_Electronigativity_ev	3.7805
PM7_Back_Donation_Energy_ev	-1.307625
PM7_Electrophilicity_ev	1.3662346095019597
OPENEYE_Name	(3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C
InChI	1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3
InChI_3D	1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,21,18,20,19,24,26,25,1,3,6,4,5,7,8,9,28,27,14,2,13,12,10,11,15,17,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;s2s4;s2s5;s3;s6;s12;s7s14;s9s11s12;s8s10s13;s14;s16;s17;;;;;s24;s24;s13s21s25;s22s23s26;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.5953,-1.6456,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-1.0876,-1.7334,0;
Duplicates	ChEBI6836_s0;ChEBI18378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6836_s0.sdf