CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195468 (108539)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey KLAVUSHQLJDZCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 5.94

logP 5.7335

PSA 40.46

MR 93.297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.94222

PM7_Total_Energy_ev -3358.13924

PM7_Electronic_Energy_ev -24988.13818

PM7_Dipole_Debye 2.86151

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 389.33

PM7_COSMO_Volue_cubic_ang 410.69

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 2.1244348902281533

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

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

Canonical_SMILES CCCCCCCc1cc(O)c(c(c1)O)CCCCCC

InChI 1/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3

InChI_3D 1S/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3

AuxInfo 1/0/N:8,7,12,11,16,15,19,18,17,13,14,9,10,1,2,3,4,5,6,20,21/E:(14,15)(18,19)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s15;s16s17;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;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-6.9246,-3.0113,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-6.0593,-2.51,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-5.194,-2.0088,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-7.3572,-3.2619,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-3.714,-.5736,0;-3.2128,-1.4389,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI195468

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	KLAVUSHQLJDZCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	5.94
logP	5.7335
PSA	40.46
MR	93.297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.94222
PM7_Total_Energy_ev	-3358.13924
PM7_Electronic_Energy_ev	-24988.13818
PM7_Dipole_Debye	2.86151
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	389.33
PM7_COSMO_Volue_cubic_ang	410.69
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	2.1244348902281533
OPENEYE_Name	5-heptyl-2-hexyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCCCC
Canonical_SMILES	CCCCCCCc1cc(O)c(c(c1)O)CCCCCC
InChI	1/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3
InChI_3D	1S/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3
AuxInfo	1/0/N:8,7,12,11,16,15,19,18,17,13,14,9,10,1,2,3,4,5,6,20,21/E:(14,15)(18,19)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s15;s16s17;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;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-6.9246,-3.0113,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-6.0593,-2.51,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-5.194,-2.0088,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-7.3572,-3.2619,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-3.714,-.5736,0;-3.2128,-1.4389,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI195468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195468.sdf