CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195471 (108542)

Formula C₁₉H₃₀O₃

MW 306.44

InChIKey DWCHHNQTHJEVJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.9125

PSA 57.53

MR 93.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.1346

PM7_Total_Energy_ev -3625.91041

PM7_Electronic_Energy_ev -26232.50473

PM7_Dipole_Debye 2.35921

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 393.22

PM7_COSMO_Volue_cubic_ang 417.59

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 2.163075277209603

OPENEYE_Name 7-(4-hexyl-3,5-dihydroxy-phenyl)heptanal

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

Canonical_SMILES CCCCCCc1c(O)cc(cc1O)CCCCCCC=O

InChI 1/C19H30O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h13-15,21-22H,2-12H2,1H3

InChI_3D 1S/C19H30O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h13-15,21-22H,2-12H2,1H3

AuxInfo 1/0/N:8,12,16,18,19,17,15,13,14,11,9,10,7,1,2,3,4,5,6,20,21,22/E:(14,15)(18,19)(21,22)/rA:52nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d7;s5;s6;s1;s2;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;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9246,-3.0113,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-6.0593,-2.51,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-5.194,-2.0088,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-7.7913,-2.5126,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.9239,-3.5113,0;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;-6.3099,-2.0774,0;-5.8087,-2.9427,0;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;-5.4446,-1.5761,0;-4.9434,-2.4414,0;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;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI195471

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.sdf

Formula	C₁₉H₃₀O₃
MW	306.44
InChIKey	DWCHHNQTHJEVJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.9125
PSA	57.53
MR	93.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.1346
PM7_Total_Energy_ev	-3625.91041
PM7_Electronic_Energy_ev	-26232.50473
PM7_Dipole_Debye	2.35921
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	393.22
PM7_COSMO_Volue_cubic_ang	417.59
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	2.163075277209603
OPENEYE_Name	7-(4-hexyl-3,5-dihydroxy-phenyl)heptanal
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCCCC=O
Canonical_SMILES	CCCCCCc1c(O)cc(cc1O)CCCCCCC=O
InChI	1/C19H30O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h13-15,21-22H,2-12H2,1H3
InChI_3D	1S/C19H30O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h13-15,21-22H,2-12H2,1H3
AuxInfo	1/0/N:8,12,16,18,19,17,15,13,14,11,9,10,7,1,2,3,4,5,6,20,21,22/E:(14,15)(18,19)(21,22)/rA:52nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d7;s5;s6;s1;s2;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;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9246,-3.0113,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;-6.0593,-2.51,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;-5.194,-2.0088,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-7.7913,-2.5126,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.9239,-3.5113,0;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;-6.3099,-2.0774,0;-5.8087,-2.9427,0;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;-5.4446,-1.5761,0;-4.9434,-2.4414,0;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;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI195471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195471.sdf