CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195466 (108537)

Formula C₁₇H₂₈O₂

MW 264.41

InChIKey GAZJVWPMPITOLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 6

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 4.95

logP 4.9533

PSA 40.46

MR 83.683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.93619

PM7_Total_Energy_ev -3058.21773

PM7_Electronic_Energy_ev -21821.04449

PM7_Dipole_Debye 2.85203

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 349.18

PM7_COSMO_Volue_cubic_ang 370.69

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.122772221026579

OPENEYE_Name 2-hexyl-5-pentyl-benzene-1,3-diol

SMILES c1c(cc(c(c1O)CCCCCC)O)CCCCC

Canonical_SMILES CCCCCCc1c(O)cc(cc1O)CCCCC

InChI 1/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3

InChI_3D 1S/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3

AuxInfo 1/0/N:8,7,12,11,16,15,17,13,14,9,10,1,2,3,4,5,6,18,19/E:(12,13)(16,17)(18,19)/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11s13;s12;s14s16;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.194,-2.0088,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-4.3287,-1.5075,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-3.4634,-1.0063,0;4.3375,3.4925,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-3.2128,-1.4389,0;-3.714,-.5736,0;4.5862,3.0587,0;4.0888,3.9262,0;3.2213,3.4288,0;3.7187,2.5613,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI195466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.sdf

Formula	C₁₇H₂₈O₂
MW	264.41
InChIKey	GAZJVWPMPITOLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	6
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	4.95
logP	4.9533
PSA	40.46
MR	83.683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.93619
PM7_Total_Energy_ev	-3058.21773
PM7_Electronic_Energy_ev	-21821.04449
PM7_Dipole_Debye	2.85203
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	349.18
PM7_COSMO_Volue_cubic_ang	370.69
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.122772221026579
OPENEYE_Name	2-hexyl-5-pentyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCC
Canonical_SMILES	CCCCCCc1c(O)cc(cc1O)CCCCC
InChI	1/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3
InChI_3D	1S/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3
AuxInfo	1/0/N:8,7,12,11,16,15,17,13,14,9,10,1,2,3,4,5,6,18,19/E:(12,13)(16,17)(18,19)/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11s13;s12;s14s16;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.194,-2.0088,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-4.3287,-1.5075,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-3.4634,-1.0063,0;4.3375,3.4925,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;-3.2128,-1.4389,0;-3.714,-.5736,0;4.5862,3.0587,0;4.0888,3.9262,0;3.2213,3.4288,0;3.7187,2.5613,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI195466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195466.sdf