CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36614 (11903)

Formula C₂₀H₃₄

MW 274.49

InChIKey OPCBUBFCCPXFES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 0

Unbranched_Chain 1

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 7.96

logP 5.9112

PSA 0

MR 89.278

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.8541

PM7_Total_Energy_ev -2916.95806

PM7_Electronic_Energy_ev -27341.57973

PM7_Dipole_Debye 0.24359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev 3.63

PM7_COSMO_Area_square_ang 303.74

PM7_COSMO_Volue_cubic_ang 387.83

PM7_Electron_Affinity_ev -3.63

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 13.786

PM7_Global_Hardness_ev 6.893

PM7_Global_Softness_ev 0.1450747134774409

PM7_Chemical_Potential_ev -3.263

PM7_Electronigativity_ev 3.263

PM7_Back_Donation_Energy_ev -1.72325

PM7_Electrophilicity_ev 0.7723174960104454

OPENEYE_Name (1~{R},4~{S},8~{S},9~{R},10~{S},13~{R},14~{S})-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecane

SMILES C1CC2C(C3CCC(C3CCC24CC1C(C4)C)(C)C)C

Canonical_SMILES C[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@H](C)[C@H]1[C@H](CC2)C(C)(C)CC1

InChI 1/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3

InChI_3D 1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,4,3,6,5,8,7,13,14,9,10,12,11,16,15/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s4;s3s10;s2;s8s9;s10s12;s5s7s8s12;s6s11;s13;s14;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.6467,5.137,0;-.1482,4.2693,0;-2.0526,1.6142,0;.4786,.8927,0;-2.2857,2.602,0;;-1.0518,4.209,0;-2.6014,3.7702,0;-1.652,5.137,0;-.2223,1.6239,0;-1.1343,1.1832,0;-.6489,3.4037,0;-2.5964,4.7755,0;-.0101,2.6142,0;-1.6574,3.3999,0;-.997,.1795,0;-3.0159,6.4745,0;1.575,1.8727,0;-1.1254,-1.5658,0;-2.7461,.1248,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;-2.1594,1.1257,0;-2.5526,1.6101,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;.4629,-.1889,0;-.1395,-.4801,0;-.6669,4.5281,0;-.6896,3.8643,0;-2.7255,3.2858,0;-3.0973,3.834,0;-1.7429,5.6287,0;-.6155,1.9328,0;-.6937,.9468,0;-.8634,2.952,0;-3.0929,4.7164,0;.2981,3.008,0;-3.5013,6.3546,0;-2.5305,6.5943,0;-3.1357,6.9599,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;-1.6241,-1.5291,0;-.6267,-1.6025,0;-1.1621,-2.0644,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;

Duplicates ChEBI36614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	OPCBUBFCCPXFES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	0
Unbranched_Chain	1
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	7.96
logP	5.9112
PSA	0
MR	89.278
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.8541
PM7_Total_Energy_ev	-2916.95806
PM7_Electronic_Energy_ev	-27341.57973
PM7_Dipole_Debye	0.24359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	3.63
PM7_COSMO_Area_square_ang	303.74
PM7_COSMO_Volue_cubic_ang	387.83
PM7_Electron_Affinity_ev	-3.63
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	13.786
PM7_Global_Hardness_ev	6.893
PM7_Global_Softness_ev	0.1450747134774409
PM7_Chemical_Potential_ev	-3.263
PM7_Electronigativity_ev	3.263
PM7_Back_Donation_Energy_ev	-1.72325
PM7_Electrophilicity_ev	0.7723174960104454
OPENEYE_Name	(1~{R},4~{S},8~{S},9~{R},10~{S},13~{R},14~{S})-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecane
SMILES	C1CC2C(C3CCC(C3CCC24CC1C(C4)C)(C)C)C
Canonical_SMILES	C[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@H](C)[C@H]1[C@H](CC2)C(C)(C)CC1
InChI	1/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3
InChI_3D	1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,4,3,6,5,8,7,13,14,9,10,12,11,16,15/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s4;s3s10;s2;s8s9;s10s12;s5s7s8s12;s6s11;s13;s14;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.6467,5.137,0;-.1482,4.2693,0;-2.0526,1.6142,0;.4786,.8927,0;-2.2857,2.602,0;;-1.0518,4.209,0;-2.6014,3.7702,0;-1.652,5.137,0;-.2223,1.6239,0;-1.1343,1.1832,0;-.6489,3.4037,0;-2.5964,4.7755,0;-.0101,2.6142,0;-1.6574,3.3999,0;-.997,.1795,0;-3.0159,6.4745,0;1.575,1.8727,0;-1.1254,-1.5658,0;-2.7461,.1248,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;-2.1594,1.1257,0;-2.5526,1.6101,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;.4629,-.1889,0;-.1395,-.4801,0;-.6669,4.5281,0;-.6896,3.8643,0;-2.7255,3.2858,0;-3.0973,3.834,0;-1.7429,5.6287,0;-.6155,1.9328,0;-.6937,.9468,0;-.8634,2.952,0;-3.0929,4.7164,0;.2981,3.008,0;-3.5013,6.3546,0;-2.5305,6.5943,0;-3.1357,6.9599,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;-1.6241,-1.5291,0;-.6267,-1.6025,0;-1.1621,-2.0644,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;
Duplicates	ChEBI36614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36614.sdf