CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181085 (96778)

Formula C₂₄H₄₁NO

MW 359.59

InChIKey SBXFNAPGWOTRJF-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.24

logP 7.2175

PSA 29.1

MR 116.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.25476

PM7_Total_Energy_ev -3985.15265

PM7_Electronic_Energy_ev -31502.27436

PM7_Dipole_Debye 3.47717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 487.3

PM7_COSMO_Volue_cubic_ang 530.87

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 9.627

PM7_Global_Hardness_ev 4.8135

PM7_Global_Softness_ev 0.20774903916069387

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.203375

PM7_Electrophilicity_ev 2.2561815986288565

OPENEYE_Name ~{N}-(2-phenylethyl)hexadecanamide

SMILES c1ccc(cc1)CCNC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCCc1ccccc1

InChI 1/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26)

AuxInfo 1/1/N:8,11,13,15,17,19,21,23,22,20,18,16,14,1,2,3,12,4,5,10,9,24,6,7,25,26/E:(15,16)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s9;s7s24;d7;s1;s2;s3;s4;s5;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;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,20.5104,0;0,3.0104,0;-.866,6.5104,0;-.866,19.5104,0;-.866,7.5104,0;-.866,18.5104,0;-.866,8.5104,0;-.866,17.5104,0;-.866,9.5104,0;-.866,16.5104,0;-.866,10.5104,0;-.866,15.5104,0;-.866,11.5104,0;-.866,14.5104,0;-.866,12.5104,0;-.866,13.5104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,20.5104,0;-.366,20.5104,0;-.866,21.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,19.5104,0;-1.366,19.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,18.5104,0;-1.366,18.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,17.5104,0;-1.366,17.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,15.5104,0;-1.366,15.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-.366,14.5104,0;-1.366,14.5104,0;-1.366,12.5104,0;-.366,12.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates ChEBI181085

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.sdf

Formula	C₂₄H₄₁NO
MW	359.59
InChIKey	SBXFNAPGWOTRJF-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.24
logP	7.2175
PSA	29.1
MR	116.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.25476
PM7_Total_Energy_ev	-3985.15265
PM7_Electronic_Energy_ev	-31502.27436
PM7_Dipole_Debye	3.47717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	487.3
PM7_COSMO_Volue_cubic_ang	530.87
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	9.627
PM7_Global_Hardness_ev	4.8135
PM7_Global_Softness_ev	0.20774903916069387
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.203375
PM7_Electrophilicity_ev	2.2561815986288565
OPENEYE_Name	~{N}-(2-phenylethyl)hexadecanamide
SMILES	c1ccc(cc1)CCNC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCCc1ccccc1
InChI	1/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26)
AuxInfo	1/1/N:8,11,13,15,17,19,21,23,22,20,18,16,14,1,2,3,12,4,5,10,9,24,6,7,25,26/E:(15,16)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s9;s7s24;d7;s1;s2;s3;s4;s5;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;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,20.5104,0;0,3.0104,0;-.866,6.5104,0;-.866,19.5104,0;-.866,7.5104,0;-.866,18.5104,0;-.866,8.5104,0;-.866,17.5104,0;-.866,9.5104,0;-.866,16.5104,0;-.866,10.5104,0;-.866,15.5104,0;-.866,11.5104,0;-.866,14.5104,0;-.866,12.5104,0;-.866,13.5104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,20.5104,0;-.366,20.5104,0;-.866,21.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,19.5104,0;-1.366,19.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,18.5104,0;-1.366,18.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,17.5104,0;-1.366,17.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,15.5104,0;-1.366,15.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-.366,14.5104,0;-1.366,14.5104,0;-1.366,12.5104,0;-.366,12.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	ChEBI181085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181085.sdf