CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13329 (11066)

Formula C₁₅H₁₈

MW 198.31

InChIKey FWKQNCXZGNBPFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

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 5.63

logP 4.5316

PSA 0

MR 67.576

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.30165

PM7_Total_Energy_ev -2084.13116

PM7_Electronic_Energy_ev -14144.62207

PM7_Dipole_Debye 1.46593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 252.88

PM7_COSMO_Volue_cubic_ang 275.21

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 2.527211829994586

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

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

Canonical_SMILES CC(c1ccc(c2c(c1)c(C)cc2)C)C

InChI 1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

InChI_3D 1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

AuxInfo 1/0/N:13,14,11,12,4,2,3,1,5,15,9,10,8,6,7/E:(1,2)/rA:33nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s4d6;s2d7;s9;s10;;;s8s13s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;1.4131,-1.1217,0;3.1582,.8139,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;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;.4284,2.5092,0;-.1979,3.2887,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;

Duplicates DB13329

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.sdf

Formula	C₁₅H₁₈
MW	198.31
InChIKey	FWKQNCXZGNBPFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
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	5.63
logP	4.5316
PSA	0
MR	67.576
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.30165
PM7_Total_Energy_ev	-2084.13116
PM7_Electronic_Energy_ev	-14144.62207
PM7_Dipole_Debye	1.46593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	252.88
PM7_COSMO_Volue_cubic_ang	275.21
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	2.527211829994586
OPENEYE_Name	7-isopropyl-1,4-dimethyl-azulene
SMILES	c1cc(c-2cc(ccc(c12)C)C(C)C)C
Canonical_SMILES	CC(c1ccc(c2c(c1)c(C)cc2)C)C
InChI	1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChI_3D	1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
AuxInfo	1/0/N:13,14,11,12,4,2,3,1,5,15,9,10,8,6,7/E:(1,2)/rA:33nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s4d6;s2d7;s9;s10;;;s8s13s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;1.4131,-1.1217,0;3.1582,.8139,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;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;.4284,2.5092,0;-.1979,3.2887,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;
Duplicates	DB13329
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13329.sdf