CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185567 (100184)

Formula C₂₄H₄₁NO

MW 359.59

InChIKey XPASABMPOWTXIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.5

logP 7.6981

PSA 29.96

MR 116.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.88712

PM7_Total_Energy_ev -3984.89696

PM7_Electronic_Energy_ev -31402.23103

PM7_Dipole_Debye 1.45541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 492.78

PM7_COSMO_Volue_cubic_ang 520.18

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -5.487

PM7_Electronigativity_ev 5.487

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 3.206984341712825

OPENEYE_Name 1-(6-nonyl-3-pyridyl)decan-1-one

SMILES c1cc(ncc1C(=O)CCCCCCCCC)CCCCCCCCC

Canonical_SMILES CCCCCCCCCc1ccc(cn1)C(=O)CCCCCCCCC

InChI 1/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

InChI_3D 1S/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

AuxInfo 1/0/N:7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,1,2,3,4,5,6,25,26/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3d5;d6;s1;s2;s3;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-8.675,5.9797,0;9.5335,4.4849,0;-1.735,2.0001,0;2.5995,.495,0;-7.8075,5.4822,0;8.6668,3.9862,0;-2.6025,2.4976,0;3.4663,.9937,0;-6.94,4.9848,0;7.8,3.4874,0;-3.47,2.995,0;4.333,1.4925,0;-6.0725,4.4874,0;6.9333,2.9887,0;-4.3375,3.4925,0;5.1998,1.9912,0;-5.205,3.9899,0;6.0665,2.49,0;0,2.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.9237,5.5459,0;-8.4262,6.4134,0;-9.1087,6.2284,0;9.2842,4.9183,0;9.7829,4.0516,0;9.9669,4.7343,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.3502,.9284,0;2.8489,.0616,0;-7.5588,5.916,0;-8.0562,5.0485,0;8.9162,3.5528,0;8.4174,4.4196,0;-2.8512,2.0638,0;-2.3538,2.9313,0;3.2169,1.4271,0;3.7157,.5604,0;-6.6913,5.4185,0;-7.1887,4.5511,0;8.0494,3.0541,0;7.5507,3.9208,0;-3.7187,2.5613,0;-3.2213,3.4288,0;4.0837,1.9258,0;4.5824,1.0591,0;-5.8238,4.9211,0;-6.3212,4.0536,0;7.1827,2.5553,0;6.6839,3.4221,0;-4.5862,3.0587,0;-4.0888,3.9262,0;4.9504,2.4246,0;5.4492,1.5578,0;-4.9563,4.4237,0;-5.4537,3.5562,0;6.3159,2.0566,0;5.8172,2.9233,0;

Duplicates ChEBI185567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.sdf

Formula	C₂₄H₄₁NO
MW	359.59
InChIKey	XPASABMPOWTXIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.5
logP	7.6981
PSA	29.96
MR	116.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.88712
PM7_Total_Energy_ev	-3984.89696
PM7_Electronic_Energy_ev	-31402.23103
PM7_Dipole_Debye	1.45541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	492.78
PM7_COSMO_Volue_cubic_ang	520.18
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-5.487
PM7_Electronigativity_ev	5.487
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	3.206984341712825
OPENEYE_Name	1-(6-nonyl-3-pyridyl)decan-1-one
SMILES	c1cc(ncc1C(=O)CCCCCCCCC)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCc1ccc(cn1)C(=O)CCCCCCCCC
InChI	1/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3
InChI_3D	1S/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3
AuxInfo	1/0/N:7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,1,2,3,4,5,6,25,26/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3d5;d6;s1;s2;s3;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-8.675,5.9797,0;9.5335,4.4849,0;-1.735,2.0001,0;2.5995,.495,0;-7.8075,5.4822,0;8.6668,3.9862,0;-2.6025,2.4976,0;3.4663,.9937,0;-6.94,4.9848,0;7.8,3.4874,0;-3.47,2.995,0;4.333,1.4925,0;-6.0725,4.4874,0;6.9333,2.9887,0;-4.3375,3.4925,0;5.1998,1.9912,0;-5.205,3.9899,0;6.0665,2.49,0;0,2.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.9237,5.5459,0;-8.4262,6.4134,0;-9.1087,6.2284,0;9.2842,4.9183,0;9.7829,4.0516,0;9.9669,4.7343,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.3502,.9284,0;2.8489,.0616,0;-7.5588,5.916,0;-8.0562,5.0485,0;8.9162,3.5528,0;8.4174,4.4196,0;-2.8512,2.0638,0;-2.3538,2.9313,0;3.2169,1.4271,0;3.7157,.5604,0;-6.6913,5.4185,0;-7.1887,4.5511,0;8.0494,3.0541,0;7.5507,3.9208,0;-3.7187,2.5613,0;-3.2213,3.4288,0;4.0837,1.9258,0;4.5824,1.0591,0;-5.8238,4.9211,0;-6.3212,4.0536,0;7.1827,2.5553,0;6.6839,3.4221,0;-4.5862,3.0587,0;-4.0888,3.9262,0;4.9504,2.4246,0;5.4492,1.5578,0;-4.9563,4.4237,0;-5.4537,3.5562,0;6.3159,2.0566,0;5.8172,2.9233,0;
Duplicates	ChEBI185567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185567.sdf