CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6350 (2762)

Formula C₁₅H₁₄O

MW 210.27

InChIKey PUEUPUYRYIOTKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.9454

PSA 17.07

MR 68.3155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.93715

PM7_Total_Energy_ev -2324.21518

PM7_Electronic_Energy_ev -14737.87176

PM7_Dipole_Debye 6.21405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 254.13

PM7_COSMO_Volue_cubic_ang 273.35

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.3318351964545574

OPENEYE_Name 7-isopropenyl-4-methyl-azulene-1-carbaldehyde

SMILES c1cc(c-2cc(ccc(c12)C)C(=C)C)C=O

Canonical_SMILES O=Cc1ccc2c1cc(ccc2C)C(=C)C

InChI 1/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3

InChI_3D 1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3

AuxInfo 1/0/N:11,15,14,4,3,2,1,5,12,13,10,8,9,6,7,16/rA:30nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s2d7;s4d6;;s9;s8d11;s10;s13;d12;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:3.15,-.8066,0;3.7428,.0008,0;;.434,-.9043,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;3.1582,.8139,0;1.4131,-1.1217,0;-1.1828,1.5353,0;3.4718,1.7634,0;-.1945,1.6879,0;1.6395,-2.0957,0;.1674,2.6202,0;4.451,1.9666,0;3.3021,-1.2829,0;4.2428,-.0017,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;-1.496,1.9251,0;-1.3638,1.0692,0;3.1391,2.1366,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;.6335,2.4392,0;-.2987,2.8011,0;.3484,3.0863,0;

Duplicates ChEBI6350

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	PUEUPUYRYIOTKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.9454
PSA	17.07
MR	68.3155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.93715
PM7_Total_Energy_ev	-2324.21518
PM7_Electronic_Energy_ev	-14737.87176
PM7_Dipole_Debye	6.21405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	254.13
PM7_COSMO_Volue_cubic_ang	273.35
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.3318351964545574
OPENEYE_Name	7-isopropenyl-4-methyl-azulene-1-carbaldehyde
SMILES	c1cc(c-2cc(ccc(c12)C)C(=C)C)C=O
Canonical_SMILES	O=Cc1ccc2c1cc(ccc2C)C(=C)C
InChI	1/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3
InChI_3D	1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3
AuxInfo	1/0/N:11,15,14,4,3,2,1,5,12,13,10,8,9,6,7,16/rA:30nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s2d7;s4d6;;s9;s8d11;s10;s13;d12;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:3.15,-.8066,0;3.7428,.0008,0;;.434,-.9043,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;3.1582,.8139,0;1.4131,-1.1217,0;-1.1828,1.5353,0;3.4718,1.7634,0;-.1945,1.6879,0;1.6395,-2.0957,0;.1674,2.6202,0;4.451,1.9666,0;3.3021,-1.2829,0;4.2428,-.0017,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;-1.496,1.9251,0;-1.3638,1.0692,0;3.1391,2.1366,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;.6335,2.4392,0;-.2987,2.8011,0;.3484,3.0863,0;
Duplicates	ChEBI6350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6350.sdf