CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189265 (103513)

Formula C₁₇H₂₅NO

MW 259.39

InChIKey KUXJKPYGNYWXQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.0678

PSA 33.12

MR 82.2938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.84778

PM7_Total_Energy_ev -2906.87863

PM7_Electronic_Energy_ev -20097.56647

PM7_Dipole_Debye 2.22995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 340.42

PM7_COSMO_Volue_cubic_ang 368.68

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.2156000752227754

OPENEYE_Name (2~{R},6~{E},8~{E})-12-(2-pyridyl)dodeca-6,8-dien-2-ol

SMILES c1ccnc(c1)CCCC=CC=CCCCC(C)O

Canonical_SMILES C[C@H](CCC/C=C/C=C/CCCc1ccccn1)O

InChI 1/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3

InChI_3D 1S/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3/b4-2+,5-3+/t16-/m1/s1

AuxInfo 1/0/N:10,7,6,9,8,13,12,15,14,1,2,16,11,3,4,17,5,18,19/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;w6;w7;;s5;s8;s9;s11s12;s13;s15;s10s16;d4s5;s17;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.202,2.9899,0;6.0695,3.4874,0;4.3375,3.4925,0;6.9341,2.9848,0;11.2716,5.472,0;1.735,2.0001,0;3.47,2.995,0;7.8016,3.4823,0;2.6025,2.4976,0;8.6691,3.9797,0;9.5366,4.4771,0;10.4041,4.9746,0;0,2.0104,0;9.9066,5.8421,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2006,2.4899,0;6.071,3.9874,0;4.339,3.9925,0;6.9326,2.4848,0;11.5203,5.0383,0;11.0228,5.9058,0;11.7053,5.7207,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;8.0503,3.0485,0;7.5529,3.916,0;2.8512,2.0638,0;2.3538,2.9313,0;8.9178,3.5459,0;8.4203,4.4134,0;9.7853,4.0434,0;9.2878,4.9109,0;10.6528,4.5408,0;10.1579,6.2744,0;

Duplicates ChEBI189265

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.sdf

Formula	C₁₇H₂₅NO
MW	259.39
InChIKey	KUXJKPYGNYWXQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.0678
PSA	33.12
MR	82.2938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.84778
PM7_Total_Energy_ev	-2906.87863
PM7_Electronic_Energy_ev	-20097.56647
PM7_Dipole_Debye	2.22995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	340.42
PM7_COSMO_Volue_cubic_ang	368.68
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.2156000752227754
OPENEYE_Name	(2~{R},6~{E},8~{E})-12-(2-pyridyl)dodeca-6,8-dien-2-ol
SMILES	c1ccnc(c1)CCCC=CC=CCCCC(C)O
Canonical_SMILES	C[C@H](CCC/C=C/C=C/CCCc1ccccn1)O
InChI	1/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3
InChI_3D	1S/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3/b4-2+,5-3+/t16-/m1/s1
AuxInfo	1/0/N:10,7,6,9,8,13,12,15,14,1,2,16,11,3,4,17,5,18,19/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;w6;w7;;s5;s8;s9;s11s12;s13;s15;s10s16;d4s5;s17;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.202,2.9899,0;6.0695,3.4874,0;4.3375,3.4925,0;6.9341,2.9848,0;11.2716,5.472,0;1.735,2.0001,0;3.47,2.995,0;7.8016,3.4823,0;2.6025,2.4976,0;8.6691,3.9797,0;9.5366,4.4771,0;10.4041,4.9746,0;0,2.0104,0;9.9066,5.8421,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2006,2.4899,0;6.071,3.9874,0;4.339,3.9925,0;6.9326,2.4848,0;11.5203,5.0383,0;11.0228,5.9058,0;11.7053,5.7207,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;8.0503,3.0485,0;7.5529,3.916,0;2.8512,2.0638,0;2.3538,2.9313,0;8.9178,3.5459,0;8.4203,4.4134,0;9.7853,4.0434,0;9.2878,4.9109,0;10.6528,4.5408,0;10.1579,6.2744,0;
Duplicates	ChEBI189265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189265.sdf