CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18151 (6862)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey NDCOZNXXVWWVAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.0681

PSA 40.46

MR 76.68

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.59114

PM7_Total_Energy_ev -2798.70521

PM7_Electronic_Energy_ev -19222.82649

PM7_Dipole_Debye 0.83481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 278.64

PM7_COSMO_Volue_cubic_ang 307.56

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 2.6616086253369273

OPENEYE_Name 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol

SMILES c1ccc2c(c1)c(c(c(c2O)CC=C(C)C)C)O

Canonical_SMILES CC(=CCc1c(C)c(O)c2c(c1O)cccc2)C

InChI 1/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3

InChI_3D 1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3

AuxInfo 1/0/N:14,15,13,1,2,3,4,11,16,12,7,8,5,6,9,10,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;d11;s7;s12;s12;s8s11;s9;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;6.0709,3.5086,0;4.3389,3.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;4.5887,3.9412,0;4.089,3.0751,0;3.9058,3.758,0;4.5895,1.0752,0;4.0893,1.9411,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates ChEBI18151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	NDCOZNXXVWWVAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.0681
PSA	40.46
MR	76.68
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.59114
PM7_Total_Energy_ev	-2798.70521
PM7_Electronic_Energy_ev	-19222.82649
PM7_Dipole_Debye	0.83481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	278.64
PM7_COSMO_Volue_cubic_ang	307.56
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	2.6616086253369273
OPENEYE_Name	2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol
SMILES	c1ccc2c(c1)c(c(c(c2O)CC=C(C)C)C)O
Canonical_SMILES	CC(=CCc1c(C)c(O)c2c(c1O)cccc2)C
InChI	1/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3
InChI_3D	1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3
AuxInfo	1/0/N:14,15,13,1,2,3,4,11,16,12,7,8,5,6,9,10,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;d11;s7;s12;s12;s8s11;s9;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;6.0709,3.5086,0;4.3389,3.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;4.5887,3.9412,0;4.089,3.0751,0;3.9058,3.758,0;4.5895,1.0752,0;4.0893,1.9411,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	ChEBI18151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18151.sdf