CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189254 (103504)

Formula C₁₃H₁₆

MW 172.27

InChIKey APGNXGIUUTWIRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.67

logP 3.4006

PSA 0

MR 58.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.86565

PM7_Total_Energy_ev -1811.7425

PM7_Electronic_Energy_ev -10647.73277

PM7_Dipole_Debye 1.19

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 247.64

PM7_COSMO_Volue_cubic_ang 253.5

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.4401706331757724

OPENEYE_Name 1-ethynyl-4-pentyl-benzene

SMILES C#Cc1ccc(cc1)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)C#C

InChI 1/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3

InChI_3D 1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3

AuxInfo 1/0/N:9,1,11,2,13,12,10,3,4,5,6,7,8/E:(8,9)(10,11)/rA:29nCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;;s8;s9;s10;s11s12;s1;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;

Duplicates ChEBI189254

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.sdf

Formula	C₁₃H₁₆
MW	172.27
InChIKey	APGNXGIUUTWIRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.67
logP	3.4006
PSA	0
MR	58.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.86565
PM7_Total_Energy_ev	-1811.7425
PM7_Electronic_Energy_ev	-10647.73277
PM7_Dipole_Debye	1.19
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	247.64
PM7_COSMO_Volue_cubic_ang	253.5
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.4401706331757724
OPENEYE_Name	1-ethynyl-4-pentyl-benzene
SMILES	C#Cc1ccc(cc1)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)C#C
InChI	1/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
InChI_3D	1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
AuxInfo	1/0/N:9,1,11,2,13,12,10,3,4,5,6,7,8/E:(8,9)(10,11)/rA:29nCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;;s8;s9;s10;s11s12;s1;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;
Duplicates	ChEBI189254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189254.sdf