CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186954 (101424)

Formula C₂₅H₄₁NO₂

MW 387.6

InChIKey TWSXMOSHPGZBJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.12

logP 7.7284

PSA 47.03

MR 121.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.76435

PM7_Total_Energy_ev -4402.81308

PM7_Electronic_Energy_ev -35909.02223

PM7_Dipole_Debye 5.68475

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 513.67

PM7_COSMO_Volue_cubic_ang 547.3

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -5.8095

PM7_Electronigativity_ev 5.8095

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 3.656982365370029

OPENEYE_Name 1-(5-decanoyl-3-pyridyl)decan-1-one

SMILES c1c(cncc1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)c1cncc(c1)C(=O)CCCCCCCCC

InChI 1/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

InChI_3D 1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

AuxInfo 1/0/N:8,9,12,13,16,17,20,21,24,25,22,23,18,19,14,15,10,11,1,2,3,4,5,6,7,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;s5;;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;d2s3;d6;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-9.5336,4.4849,0;9.5335,4.4849,0;-2.5995,.495,0;2.5995,.495,0;-8.6668,3.9862,0;8.6668,3.9862,0;-3.4663,.9937,0;3.4663,.9937,0;-7.8001,3.4874,0;7.8,3.4874,0;-4.333,1.4925,0;4.333,1.4925,0;-6.9333,2.9887,0;6.9333,2.9887,0;-5.1998,1.9912,0;5.1998,1.9912,0;-6.0666,2.49,0;6.0665,2.49,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2842,4.9183,0;-9.7829,4.0516,0;-9.9669,4.7343,0;9.2842,4.9183,0;9.7829,4.0516,0;9.9669,4.7343,0;-2.3502,.9284,0;-2.8489,.0616,0;2.3502,.9284,0;2.8489,.0616,0;-8.9162,3.5528,0;-8.4174,4.4196,0;8.9162,3.5528,0;8.4174,4.4196,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.2169,1.4271,0;3.7157,.5604,0;-8.0494,3.0541,0;-7.5507,3.9208,0;8.0494,3.0541,0;7.5507,3.9208,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.0837,1.9258,0;4.5824,1.0591,0;-7.1827,2.5553,0;-6.6839,3.4221,0;7.1827,2.5553,0;6.6839,3.4221,0;-4.9504,2.4246,0;-5.4492,1.5578,0;4.9504,2.4246,0;5.4492,1.5578,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.3159,2.0566,0;5.8172,2.9233,0;

Duplicates ChEBI186954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.sdf

Formula	C₂₅H₄₁NO₂
MW	387.6
InChIKey	TWSXMOSHPGZBJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.12
logP	7.7284
PSA	47.03
MR	121.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.76435
PM7_Total_Energy_ev	-4402.81308
PM7_Electronic_Energy_ev	-35909.02223
PM7_Dipole_Debye	5.68475
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	513.67
PM7_COSMO_Volue_cubic_ang	547.3
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-5.8095
PM7_Electronigativity_ev	5.8095
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	3.656982365370029
OPENEYE_Name	1-(5-decanoyl-3-pyridyl)decan-1-one
SMILES	c1c(cncc1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)c1cncc(c1)C(=O)CCCCCCCCC
InChI	1/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3
InChI_3D	1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3
AuxInfo	1/0/N:8,9,12,13,16,17,20,21,24,25,22,23,18,19,14,15,10,11,1,2,3,4,5,6,7,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;s5;;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;d2s3;d6;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-9.5336,4.4849,0;9.5335,4.4849,0;-2.5995,.495,0;2.5995,.495,0;-8.6668,3.9862,0;8.6668,3.9862,0;-3.4663,.9937,0;3.4663,.9937,0;-7.8001,3.4874,0;7.8,3.4874,0;-4.333,1.4925,0;4.333,1.4925,0;-6.9333,2.9887,0;6.9333,2.9887,0;-5.1998,1.9912,0;5.1998,1.9912,0;-6.0666,2.49,0;6.0665,2.49,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2842,4.9183,0;-9.7829,4.0516,0;-9.9669,4.7343,0;9.2842,4.9183,0;9.7829,4.0516,0;9.9669,4.7343,0;-2.3502,.9284,0;-2.8489,.0616,0;2.3502,.9284,0;2.8489,.0616,0;-8.9162,3.5528,0;-8.4174,4.4196,0;8.9162,3.5528,0;8.4174,4.4196,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.2169,1.4271,0;3.7157,.5604,0;-8.0494,3.0541,0;-7.5507,3.9208,0;8.0494,3.0541,0;7.5507,3.9208,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.0837,1.9258,0;4.5824,1.0591,0;-7.1827,2.5553,0;-6.6839,3.4221,0;7.1827,2.5553,0;6.6839,3.4221,0;-4.9504,2.4246,0;-5.4492,1.5578,0;4.9504,2.4246,0;5.4492,1.5578,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.3159,2.0566,0;5.8172,2.9233,0;
Duplicates	ChEBI186954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186954.sdf