CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195469 (108540)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey PSNHHFAYKAKYQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.7059

PSA 60.69

MR 94.4588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.00762

PM7_Total_Energy_ev -3653.25191

PM7_Electronic_Energy_ev -26725.82657

PM7_Dipole_Debye 3.73417

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 400.88

PM7_COSMO_Volue_cubic_ang 424.41

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.1551115417743323

OPENEYE_Name 2-hexyl-5-(7-hydroxyheptyl)benzene-1,3-diol

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

Canonical_SMILES CCCCCCc1c(O)cc(cc1O)CCCCCCCO

InChI 1/C19H32O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h14-15,20-22H,2-13H2,1H3

InChI_3D 1S/C19H32O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h14-15,20-22H,2-13H2,1H3

AuxInfo 1/0/N:7,10,13,15,16,14,17,11,12,18,8,9,19,1,2,3,4,5,6,22,20,21/E:(14,15)(18,19)(21,22)/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s4;s7;s8;s9;s10;s11;s12s13;s14;s16;s17;s18;s5;s6;s19;s1;s2;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;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-7.7899,-3.5125,0;0,-.5,0;-1.3012,1.7514,0;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;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;2.1662,.2456,0;-.433,3.2604,0;-7.7892,-4.0125,0;

Duplicates ChEBI195469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	PSNHHFAYKAKYQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.7059
PSA	60.69
MR	94.4588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.00762
PM7_Total_Energy_ev	-3653.25191
PM7_Electronic_Energy_ev	-26725.82657
PM7_Dipole_Debye	3.73417
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	400.88
PM7_COSMO_Volue_cubic_ang	424.41
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.1551115417743323
OPENEYE_Name	2-hexyl-5-(7-hydroxyheptyl)benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCCCCO
Canonical_SMILES	CCCCCCc1c(O)cc(cc1O)CCCCCCCO
InChI	1/C19H32O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h14-15,20-22H,2-13H2,1H3
InChI_3D	1S/C19H32O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h14-15,20-22H,2-13H2,1H3
AuxInfo	1/0/N:7,10,13,15,16,14,17,11,12,18,8,9,19,1,2,3,4,5,6,22,20,21/E:(14,15)(18,19)(21,22)/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s4;s7;s8;s9;s10;s11;s12s13;s14;s16;s17;s18;s5;s6;s19;s1;s2;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;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-7.7899,-3.5125,0;0,-.5,0;-1.3012,1.7514,0;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;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;2.1662,.2456,0;-.433,3.2604,0;-7.7892,-4.0125,0;
Duplicates	ChEBI195469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195469.sdf