CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16286 (5529)

Formula C₂₉H₄₈O₂

MW 428.7

InChIKey HCOOTBJPHHNRCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

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 7.59

logP 7.2038

PSA 37.3

MR 133.169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.8683

PM7_Total_Energy_ev -4802.09429

PM7_Electronic_Energy_ev -50316.25727

PM7_Dipole_Debye 5.22561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 458.84

PM7_COSMO_Volue_cubic_ang 593.38

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -4.1645

PM7_Electronigativity_ev 4.1645

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 1.743196326263946

OPENEYE_Name (3~{S},4~{S},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

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

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

InChI 1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3

InChI_3D 1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1

AuxInfo 1/0/N:23,24,22,21,20,19,25,27,26,1,7,5,4,6,8,9,10,3,29,28,2,14,11,12,13,15,18,17,16,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;;s6;s8;s2s5;s2s6;s4;s7;s8;s3s13s15;s10s12s13;s9s11s14;s16;s17;s18;;;;;s25;s25;s14s22s26;s23s24s27;d3;s15;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;-.256,-1.8391,0;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;-1.2409,-1.6662,0;-1.7237,.3022,0;3.9075,-.2483,0;-.0846,-2.3088,0;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;-.1701,-.4702,0;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;-2.0447,-.0811,0;

Duplicates ChEBI16286;ChEBI181948_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.sdf

Formula	C₂₉H₄₈O₂
MW	428.7
InChIKey	HCOOTBJPHHNRCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
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	7.59
logP	7.2038
PSA	37.3
MR	133.169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.8683
PM7_Total_Energy_ev	-4802.09429
PM7_Electronic_Energy_ev	-50316.25727
PM7_Dipole_Debye	5.22561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	458.84
PM7_COSMO_Volue_cubic_ang	593.38
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-4.1645
PM7_Electronigativity_ev	4.1645
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	1.743196326263946
OPENEYE_Name	(3~{S},4~{S},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)(C=O)C)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
InChI	1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3
InChI_3D	1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1
AuxInfo	1/0/N:23,24,22,21,20,19,25,27,26,1,7,5,4,6,8,9,10,3,29,28,2,14,11,12,13,15,18,17,16,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;;s6;s8;s2s5;s2s6;s4;s7;s8;s3s13s15;s10s12s13;s9s11s14;s16;s17;s18;;;;;s25;s25;s14s22s26;s23s24s27;d3;s15;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;-.256,-1.8391,0;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;-1.2409,-1.6662,0;-1.7237,.3022,0;3.9075,-.2483,0;-.0846,-2.3088,0;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;-.1701,-.4702,0;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;-2.0447,-.0811,0;
Duplicates	ChEBI16286;ChEBI181948_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16286.sdf