CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5016 (2116)

Formula C₃₀H₅₀

MW 410.72

InChIKey ZHDRLFGZQZCZKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 1

Unbranched_Chain 1

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 11.44

logP 9.054

PSA 0

MR 133.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.04411

PM7_Total_Energy_ev -4361.51237

PM7_Electronic_Energy_ev -50010.94254

PM7_Dipole_Debye 0.47513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 1.53

PM7_COSMO_Area_square_ang 421.67

PM7_COSMO_Volue_cubic_ang 579.56

PM7_Electron_Affinity_ev -1.53

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -3.699

PM7_Electronigativity_ev 3.699

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 1.3083382099827883

OPENEYE_Name (3~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},11~{a}~{S},13~{a}~{S},13~{b}~{R})-3-isopropyl-3~{a},5~{a},8,8,11~{a},13~{a}-hexamethyl-1,2,3,4,5,5~{b},6,7,7~{a},9,10,11,13,13~{b}-tetradecahydrocyclopenta[a]chrysene

SMILES C1=C2C(CCC3C2(CCCC3(C)C)C)C4(CCC5(C(C4(C1)C)CCC5C(C)C)C)C

Canonical_SMILES CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C

InChI 1/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3

InChI_3D 1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1

AuxInfo 1/0/N:28,29,26,27,22,25,24,23,4,8,5,6,7,1,12,9,3,11,10,30,16,2,13,14,15,21,17,20,19,18/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s4;;s10;s4;s2s5;s6;s7;s8;s2s9s14;s3s15;s10s13s18;s11s15s16;s12s14;s17;s18;s19;s20;s21;s21;;;s16s28s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:;-.5,.866,0;1,0,0;-3,0,0;-.5,2.5981,0;-1.5,2.5981,0;3.1691,.1229,0;4.0827,.5296,0;-2,0,0;1.5,2.5981,0;2.5,2.5981,0;-3.5,.866,0;0,1.7321,0;-2,1.7321,0;2.5,.866,0;3.9781,1.5241,0;-1.5,.866,0;1.5,.866,0;1,1.7321,0;3,1.732,0;-3,1.7321,0;-2.5,.866,0;.5,.866,0;.125,3.2476,0;2,1.732,0;-4.6445,2.3306,0;-2.6961,3.4555,0;5.1556,3.16,0;4.2656,4.2591,0;4.1611,3.2645,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;-2.9132,-.4924,0;-3.4698,-.171,0;-.5868,3.0905,0;-.0302,2.7691,0;-1.9698,2.7691,0;-1.4132,3.0905,0;3.4191,-.3101,0;2.7646,-.171,0;4.5717,.6336,0;4.2372,.0541,0;-1.5302,-.171,0;-2.0868,-.4924,0;1.0302,2.7691,0;1.5868,3.0905,0;2.4132,3.0905,0;2.9698,2.7691,0;-3.883,.5446,0;-3.883,1.1874,0;-.5,1.7321,0;-1.5,1.7321,0;2.2966,.4093,0;4.4781,1.5241,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;.5,.366,0;.5,1.366,0;0,.866,0;-.308,2.9976,0;.558,3.4976,0;-.125,3.6806,0;2,1.232,0;2,2.232,0;1.5,1.7321,0;-4.8155,1.8607,0;-4.4735,2.8004,0;-5.1143,2.5016,0;-3.1885,3.5423,0;-2.2037,3.3686,0;-2.6093,3.9479,0;5.1033,2.6628,0;5.2079,3.6573,0;5.6529,3.1078,0;4.7629,4.2068,0;3.7683,4.3113,0;4.3179,4.7563,0;3.6638,3.3168,0;

Duplicates ChEBI5016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.sdf

Formula	C₃₀H₅₀
MW	410.72
InChIKey	ZHDRLFGZQZCZKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	1
Unbranched_Chain	1
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	11.44
logP	9.054
PSA	0
MR	133.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.04411
PM7_Total_Energy_ev	-4361.51237
PM7_Electronic_Energy_ev	-50010.94254
PM7_Dipole_Debye	0.47513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	1.53
PM7_COSMO_Area_square_ang	421.67
PM7_COSMO_Volue_cubic_ang	579.56
PM7_Electron_Affinity_ev	-1.53
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-3.699
PM7_Electronigativity_ev	3.699
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	1.3083382099827883
OPENEYE_Name	(3~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},11~{a}~{S},13~{a}~{S},13~{b}~{R})-3-isopropyl-3~{a},5~{a},8,8,11~{a},13~{a}-hexamethyl-1,2,3,4,5,5~{b},6,7,7~{a},9,10,11,13,13~{b}-tetradecahydrocyclopenta[a]chrysene
SMILES	C1=C2C(CCC3C2(CCCC3(C)C)C)C4(CCC5(C(C4(C1)C)CCC5C(C)C)C)C
Canonical_SMILES	CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
InChI	1/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3
InChI_3D	1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1
AuxInfo	1/0/N:28,29,26,27,22,25,24,23,4,8,5,6,7,1,12,9,3,11,10,30,16,2,13,14,15,21,17,20,19,18/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s4;;s10;s4;s2s5;s6;s7;s8;s2s9s14;s3s15;s10s13s18;s11s15s16;s12s14;s17;s18;s19;s20;s21;s21;;;s16s28s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:;-.5,.866,0;1,0,0;-3,0,0;-.5,2.5981,0;-1.5,2.5981,0;3.1691,.1229,0;4.0827,.5296,0;-2,0,0;1.5,2.5981,0;2.5,2.5981,0;-3.5,.866,0;0,1.7321,0;-2,1.7321,0;2.5,.866,0;3.9781,1.5241,0;-1.5,.866,0;1.5,.866,0;1,1.7321,0;3,1.732,0;-3,1.7321,0;-2.5,.866,0;.5,.866,0;.125,3.2476,0;2,1.732,0;-4.6445,2.3306,0;-2.6961,3.4555,0;5.1556,3.16,0;4.2656,4.2591,0;4.1611,3.2645,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;-2.9132,-.4924,0;-3.4698,-.171,0;-.5868,3.0905,0;-.0302,2.7691,0;-1.9698,2.7691,0;-1.4132,3.0905,0;3.4191,-.3101,0;2.7646,-.171,0;4.5717,.6336,0;4.2372,.0541,0;-1.5302,-.171,0;-2.0868,-.4924,0;1.0302,2.7691,0;1.5868,3.0905,0;2.4132,3.0905,0;2.9698,2.7691,0;-3.883,.5446,0;-3.883,1.1874,0;-.5,1.7321,0;-1.5,1.7321,0;2.2966,.4093,0;4.4781,1.5241,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;.5,.366,0;.5,1.366,0;0,.866,0;-.308,2.9976,0;.558,3.4976,0;-.125,3.6806,0;2,1.232,0;2,2.232,0;1.5,1.7321,0;-4.8155,1.8607,0;-4.4735,2.8004,0;-5.1143,2.5016,0;-3.1885,3.5423,0;-2.2037,3.3686,0;-2.6093,3.9479,0;5.1033,2.6628,0;5.2079,3.6573,0;5.6529,3.1078,0;4.7629,4.2068,0;3.7683,4.3113,0;4.3179,4.7563,0;3.6638,3.3168,0;
Duplicates	ChEBI5016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5016.sdf