CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48319 (13947)

Formula C₁₈H₃₀

MW 246.43

InChIKey PIEYHLVIMBTYAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 3

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 6.56

logP 5.5853

PSA 0

MR 81.044

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.34796

PM7_Total_Energy_ev -2616.63868

PM7_Electronic_Energy_ev -23056.36827

PM7_Dipole_Debye 0.42024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 1.421

PM7_COSMO_Area_square_ang 281.06

PM7_COSMO_Volue_cubic_ang 357.16

PM7_Electron_Affinity_ev -1.421

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 10.429

PM7_Global_Hardness_ev 5.2145

PM7_Global_Softness_ev 0.19177294083804775

PM7_Chemical_Potential_ev -3.7935

PM7_Electronigativity_ev 3.7935

PM7_Back_Donation_Energy_ev -1.303625

PM7_Electrophilicity_ev 1.3798678924153802

OPENEYE_Name (3~{S},6~{S},9~{S},10~{E})-2,2,8,8-tetramethyl-10-propylidene-octahydro-1~{H}-2,4~{a}-methanonapthalene

SMILES C1(=CCC)CCC(C23C1C(C(C2)CC3)(C)C)(C)C

Canonical_SMILES CC/C=C/1CCC([C@@]23[C@H]1C(C)(C)[C@H](C3)CC2)(C)C

InChI 1/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3

InChI_3D 1S/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15+,18-/m0/s1

AuxInfo 1/0/N:17,13,14,15,16,18,2,3,5,4,6,7,1,9,8,11,12,10/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s3;;s5;;s1;s5s7;s6s7s8;s4s10;s8s9;s11;s11;s12;s12;;s2s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-.0131,1.0343,0;-1.5408,1.8879,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;.8703,1.5627,0;1.7545,3.1047,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.1142,2.4116,0;.2653,4.2293,0;-3.2586,.8637,0;-2.3997,1.3758,0;-1.5478,2.3879,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;.4354,1.8093,0;1.7545,3.6047,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.202,2.9038,0;-.0264,1.9194,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;-3.0026,.4342,0;-3.5147,1.2931,0;-3.6881,.6076,0;-2.1436,.9463,0;-2.6558,1.8052,0;

Duplicates ChEBI48319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.sdf

Formula	C₁₈H₃₀
MW	246.43
InChIKey	PIEYHLVIMBTYAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	3
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	6.56
logP	5.5853
PSA	0
MR	81.044
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.34796
PM7_Total_Energy_ev	-2616.63868
PM7_Electronic_Energy_ev	-23056.36827
PM7_Dipole_Debye	0.42024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	1.421
PM7_COSMO_Area_square_ang	281.06
PM7_COSMO_Volue_cubic_ang	357.16
PM7_Electron_Affinity_ev	-1.421
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	10.429
PM7_Global_Hardness_ev	5.2145
PM7_Global_Softness_ev	0.19177294083804775
PM7_Chemical_Potential_ev	-3.7935
PM7_Electronigativity_ev	3.7935
PM7_Back_Donation_Energy_ev	-1.303625
PM7_Electrophilicity_ev	1.3798678924153802
OPENEYE_Name	(3~{S},6~{S},9~{S},10~{E})-2,2,8,8-tetramethyl-10-propylidene-octahydro-1~{H}-2,4~{a}-methanonapthalene
SMILES	C1(=CCC)CCC(C23C1C(C(C2)CC3)(C)C)(C)C
Canonical_SMILES	CC/C=C/1CCC([C@@]23[C@H]1C(C)(C)[C@H](C3)CC2)(C)C
InChI	1/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3
InChI_3D	1S/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15+,18-/m0/s1
AuxInfo	1/0/N:17,13,14,15,16,18,2,3,5,4,6,7,1,9,8,11,12,10/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s3;;s5;;s1;s5s7;s6s7s8;s4s10;s8s9;s11;s11;s12;s12;;s2s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-.0131,1.0343,0;-1.5408,1.8879,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;.8703,1.5627,0;1.7545,3.1047,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.1142,2.4116,0;.2653,4.2293,0;-3.2586,.8637,0;-2.3997,1.3758,0;-1.5478,2.3879,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;.4354,1.8093,0;1.7545,3.6047,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.202,2.9038,0;-.0264,1.9194,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;-3.0026,.4342,0;-3.5147,1.2931,0;-3.6881,.6076,0;-2.1436,.9463,0;-2.6558,1.8052,0;
Duplicates	ChEBI48319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48319.sdf