CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23178_s0 (7410)

Formula C₂₇H₄₆

MW 370.66

InChIKey APXXTQNUGVCUBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 10.52

logP 8.4179

PSA 0

MR 122.453

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.6828

PM7_Total_Energy_ev -3939.42042

PM7_Electronic_Energy_ev -40601.67945

PM7_Dipole_Debye 0.59167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 1.52

PM7_COSMO_Area_square_ang 422.72

PM7_COSMO_Volue_cubic_ang 535.26

PM7_Electron_Affinity_ev -1.52

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -3.7135

PM7_Electronigativity_ev 3.7135

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.3174818238272668

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

SMILES C1=C2C3CCC(C3(CCC2C4(CCCCC4C1)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)CCCC2)C)C

InChI 1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3

InChI_3D 1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,4,5,23,25,24,8,3,1,9,6,7,10,11,27,26,14,2,15,12,13,16,17/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s4;s6;s5;s7;s2s6;s2s7;s3s8;s9;s10s13s14;s11s12s15;s16;s17;;;;;s23;s23;s15s20s24;s21s22s25;s1;s3;s3;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;s24;s24;s25;s25;s26;s27;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;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;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;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;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;

Duplicates ChEBI23178_s0;ChEBI35865;ChEBI35866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.sdf

Formula	C₂₇H₄₆
MW	370.66
InChIKey	APXXTQNUGVCUBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	10.52
logP	8.4179
PSA	0
MR	122.453
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.6828
PM7_Total_Energy_ev	-3939.42042
PM7_Electronic_Energy_ev	-40601.67945
PM7_Dipole_Debye	0.59167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	1.52
PM7_COSMO_Area_square_ang	422.72
PM7_COSMO_Volue_cubic_ang	535.26
PM7_Electron_Affinity_ev	-1.52
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-3.7135
PM7_Electronigativity_ev	3.7135
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.3174818238272668
OPENEYE_Name	(5~{R},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1=C2C3CCC(C3(CCC2C4(CCCCC4C1)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)CCCC2)C)C
InChI	1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3
InChI_3D	1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,4,5,23,25,24,8,3,1,9,6,7,10,11,27,26,14,2,15,12,13,16,17/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s4;s6;s5;s7;s2s6;s2s7;s3s8;s9;s10s13s14;s11s12s15;s16;s17;;;;;s23;s23;s15s20s24;s21s22s25;s1;s3;s3;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;s24;s24;s25;s25;s26;s27;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;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;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;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;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;
Duplicates	ChEBI23178_s0;ChEBI35865;ChEBI35866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23178_s0.sdf