CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3573 (1383)

Formula C₁₄H₁₆

MW 184.28

InChIKey GXGJIOMUZAGVEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.15

logP 3.9706

PSA 0

MR 62.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.50452

PM7_Total_Energy_ev -1934.2254

PM7_Electronic_Energy_ev -12474.60334

PM7_Dipole_Debye 1.5256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 236.01

PM7_COSMO_Volue_cubic_ang 251.25

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 2.541956268616301

OPENEYE_Name 7-ethyl-1,4-dimethyl-azulene

SMILES c1cc(c-2cc(ccc(c12)C)CC)C

Canonical_SMILES CCc1ccc(c2c(c1)c(C)cc2)C

InChI 1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

InChI_3D 1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

AuxInfo 1/0/N:13,11,12,14,4,2,3,1,5,9,10,8,6,7/rA:30nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s4d6;s2d7;s9;s10;;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.4131,-1.1217,0;3.1582,.8139,0;1.6395,-2.0957,0;3.4718,1.7634,0;-.8209,2.4675,0;-.1945,1.6879,0;3.3021,-1.2829,0;4.2428,-.0017,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.4311,2.7807,0;-1.2107,2.1543,0;-1.1341,2.8573,0;.1952,2.0011,0;-.5843,1.3748,0;

Duplicates ChEBI3573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.sdf

Formula	C₁₄H₁₆
MW	184.28
InChIKey	GXGJIOMUZAGVEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.15
logP	3.9706
PSA	0
MR	62.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.50452
PM7_Total_Energy_ev	-1934.2254
PM7_Electronic_Energy_ev	-12474.60334
PM7_Dipole_Debye	1.5256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	236.01
PM7_COSMO_Volue_cubic_ang	251.25
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	2.541956268616301
OPENEYE_Name	7-ethyl-1,4-dimethyl-azulene
SMILES	c1cc(c-2cc(ccc(c12)C)CC)C
Canonical_SMILES	CCc1ccc(c2c(c1)c(C)cc2)C
InChI	1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
InChI_3D	1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
AuxInfo	1/0/N:13,11,12,14,4,2,3,1,5,9,10,8,6,7/rA:30nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s4d6;s2d7;s9;s10;;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.4131,-1.1217,0;3.1582,.8139,0;1.6395,-2.0957,0;3.4718,1.7634,0;-.8209,2.4675,0;-.1945,1.6879,0;3.3021,-1.2829,0;4.2428,-.0017,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.4311,2.7807,0;-1.2107,2.1543,0;-1.1341,2.8573,0;.1952,2.0011,0;-.5843,1.3748,0;
Duplicates	ChEBI3573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3573.sdf