CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20265 (7209)

Formula C₃₀H₅₄

MW 414.76

InChIKey ZQIOPEXWVBIZAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 8

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 13.12

logP 9.524

PSA 0

MR 136.828

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.43478

PM7_Total_Energy_ev -4416.42064

PM7_Electronic_Energy_ev -50000.11509

PM7_Dipole_Debye 0.15166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev 3.599

PM7_COSMO_Area_square_ang 457.73

PM7_COSMO_Volue_cubic_ang 604.16

PM7_Electron_Affinity_ev -3.599

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 13.336

PM7_Global_Hardness_ev 6.668

PM7_Global_Softness_ev 0.14997000599880023

PM7_Chemical_Potential_ev -3.069

PM7_Electronigativity_ev 3.069

PM7_Back_Donation_Energy_ev -1.667

PM7_Electrophilicity_ev 0.7062658218356329

OPENEYE_Name (5~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene

SMILES C1CC2(C3CCC4(C(CCC4(C3CCC2C(C1)(C)C)C)C(C)CCCC(C)C)C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C

InChI 1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3

InChI_3D 1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:24,25,23,21,22,18,20,19,26,1,28,27,2,3,5,4,9,6,8,7,30,29,13,11,10,12,17,14,16,15/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;s1;s2;s4s10;s3;s5;s6s11s12;s8s10;s7s13s15;s9s12;s14;s15;s16;s17;s17;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:0,1.0056,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.8686,.5076,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;6.5915,1.5054,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;

Duplicates ChEBI20265;ChEBI73301

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.sdf

Formula	C₃₀H₅₄
MW	414.76
InChIKey	ZQIOPEXWVBIZAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	8
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	13.12
logP	9.524
PSA	0
MR	136.828
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.43478
PM7_Total_Energy_ev	-4416.42064
PM7_Electronic_Energy_ev	-50000.11509
PM7_Dipole_Debye	0.15166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	3.599
PM7_COSMO_Area_square_ang	457.73
PM7_COSMO_Volue_cubic_ang	604.16
PM7_Electron_Affinity_ev	-3.599
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	13.336
PM7_Global_Hardness_ev	6.668
PM7_Global_Softness_ev	0.14997000599880023
PM7_Chemical_Potential_ev	-3.069
PM7_Electronigativity_ev	3.069
PM7_Back_Donation_Energy_ev	-1.667
PM7_Electrophilicity_ev	0.7062658218356329
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1CC2(C3CCC4(C(CCC4(C3CCC2C(C1)(C)C)C)C(C)CCCC(C)C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C
InChI	1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3
InChI_3D	1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:24,25,23,21,22,18,20,19,26,1,28,27,2,3,5,4,9,6,8,7,30,29,13,11,10,12,17,14,16,15/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;s1;s2;s4s10;s3;s5;s6s11s12;s8s10;s7s13s15;s9s12;s14;s15;s16;s17;s17;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:0,1.0056,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.8686,.5076,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;6.5915,1.5054,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;
Duplicates	ChEBI20265;ChEBI73301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20265.sdf