CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186150 (100705)

Formula C₁₉H₃₂O

MW 276.46

InChIKey IFGRPNIAGKTMCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.16

logP 6.2457

PSA 20.23

MR 91.115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.83996

PM7_Total_Energy_ev -3062.64489

PM7_Electronic_Energy_ev -21604.06628

PM7_Dipole_Debye 2.03124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 386.88

PM7_COSMO_Volue_cubic_ang 404.42

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 2.2073061312607947

OPENEYE_Name 3-tridecylphenol

SMILES c1cc(cc(c1)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCc1cccc(c1)O

InChI 1/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

InChI_3D 1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,1,8,2,3,4,5,6,20/rA:52nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.6502,-7.475,0;1.7328,-.0038,0;7.1514,-6.6097,0;2.5981,-.505,0;7.6527,-5.7444,0;3.4634,-1.0063,0;8.1539,-4.8791,0;4.3287,-1.5075,0;8.6552,-4.0138,0;5.194,-2.0088,0;7.7899,-3.5125,0;6.0593,-2.51,0;6.9246,-3.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0828,-7.7256,0;6.2175,-7.2244,0;6.3995,-7.9076,0;1.9834,.4289,0;1.4822,-.4364,0;6.7188,-6.3591,0;7.5841,-6.8603,0;2.8487,-.0724,0;2.3475,-.9377,0;7.22,-5.4938,0;8.0853,-5.995,0;3.714,-.5736,0;3.2128,-1.4389,0;7.7213,-4.6285,0;8.5866,-5.1297,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.9058,-3.5812,0;9.0878,-4.2644,0;5.4446,-1.5761,0;4.9434,-2.4414,0;7.5393,-3.9452,0;8.0405,-3.0799,0;6.3099,-2.0774,0;5.8087,-2.9427,0;6.674,-3.4439,0;7.1752,-2.5786,0;-.433,3.2604,0;

Duplicates ChEBI186150

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.sdf

Formula	C₁₉H₃₂O
MW	276.46
InChIKey	IFGRPNIAGKTMCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.16
logP	6.2457
PSA	20.23
MR	91.115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.83996
PM7_Total_Energy_ev	-3062.64489
PM7_Electronic_Energy_ev	-21604.06628
PM7_Dipole_Debye	2.03124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	386.88
PM7_COSMO_Volue_cubic_ang	404.42
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	2.2073061312607947
OPENEYE_Name	3-tridecylphenol
SMILES	c1cc(cc(c1)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCc1cccc(c1)O
InChI	1/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3
InChI_3D	1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,1,8,2,3,4,5,6,20/rA:52nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.6502,-7.475,0;1.7328,-.0038,0;7.1514,-6.6097,0;2.5981,-.505,0;7.6527,-5.7444,0;3.4634,-1.0063,0;8.1539,-4.8791,0;4.3287,-1.5075,0;8.6552,-4.0138,0;5.194,-2.0088,0;7.7899,-3.5125,0;6.0593,-2.51,0;6.9246,-3.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0828,-7.7256,0;6.2175,-7.2244,0;6.3995,-7.9076,0;1.9834,.4289,0;1.4822,-.4364,0;6.7188,-6.3591,0;7.5841,-6.8603,0;2.8487,-.0724,0;2.3475,-.9377,0;7.22,-5.4938,0;8.0853,-5.995,0;3.714,-.5736,0;3.2128,-1.4389,0;7.7213,-4.6285,0;8.5866,-5.1297,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.9058,-3.5812,0;9.0878,-4.2644,0;5.4446,-1.5761,0;4.9434,-2.4414,0;7.5393,-3.9452,0;8.0405,-3.0799,0;6.3099,-2.0774,0;5.8087,-2.9427,0;6.674,-3.4439,0;7.1752,-2.5786,0;-.433,3.2604,0;
Duplicates	ChEBI186150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186150.sdf