CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188753 (103045)

Formula C₂₁H₂₇ClFNO₃

MW 395.9

InChIKey PQOJSZYKVBXSKQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.932

PSA 47.56

MR 107.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.72032

PM7_Total_Energy_ev -4748.41809

PM7_Electronic_Energy_ev -38714.35579

PM7_Dipole_Debye 4.53713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 395.94

PM7_COSMO_Volue_cubic_ang 508.5

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.3396682600987715

OPENEYE_Name ~{N}-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-fluoro-naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)F)C(=O)NCCOCCOCCCCCCCl

Canonical_SMILES ClCCCCCCOCCOCCNC(=O)c1ccc2c(c1)ccc(c2)F

InChI 1/C21H27ClFNO3/c22-9-3-1-2-4-11-26-13-14-27-12-10-24-21(25)19-6-5-18-16-20(23)8-7-17(18)15-19/h5-8,15-16H,1-4,9-14H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H27ClFNO3/c22-9-3-1-2-4-11-26-13-14-27-12-10-24-21(25)19-6-5-18-16-20(23)8-7-17(18)15-19/h5-8,15-16H,1-4,9-14H2,(H,24,25)

AuxInfo 1/1/N:13,12,15,14,1,3,2,4,21,16,17,18,19,20,5,6,7,8,9,10,11,27,26,22,23,24,25/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;s12;s12;s13;;s14;s16;;s19;s15;s11s16;d11;s17s19;s18s20;s10;s21;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-8.6517,-6.0123,0;-9.517,-6.5135,0;-7.7864,-5.5111,0;-10.3823,-7.0148,0;-1.7292,-2.0025,0;-6.9211,-5.0098,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-4.3252,-3.5061,0;-11.2477,-7.516,0;-.8639,-1.5012,0;-1.732,-.0025,0;-6.0558,-4.5086,0;-3.4598,-3.0049,0;4.3394,1.5081,0;-12.113,-8.0172,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-8.9023,-5.5796,0;-8.4011,-6.445,0;-9.2664,-6.9462,0;-9.7676,-6.0809,0;-8.037,-5.0784,0;-7.5358,-5.9437,0;-10.1317,-7.4474,0;-10.633,-6.5821,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;-7.1717,-4.5772,0;-6.6705,-5.4425,0;-2.3439,-2.9363,0;-2.8451,-2.071,0;-4.9398,-4.44,0;-5.4411,-3.5747,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-11.4983,-7.0833,0;-10.997,-7.9486,0;-.4305,-1.7506,0;

Duplicates ChEBI188753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.sdf

Formula	C₂₁H₂₇ClFNO₃
MW	395.9
InChIKey	PQOJSZYKVBXSKQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.932
PSA	47.56
MR	107.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.72032
PM7_Total_Energy_ev	-4748.41809
PM7_Electronic_Energy_ev	-38714.35579
PM7_Dipole_Debye	4.53713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	395.94
PM7_COSMO_Volue_cubic_ang	508.5
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.3396682600987715
OPENEYE_Name	~{N}-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-fluoro-naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)F)C(=O)NCCOCCOCCCCCCCl
Canonical_SMILES	ClCCCCCCOCCOCCNC(=O)c1ccc2c(c1)ccc(c2)F
InChI	1/C21H27ClFNO3/c22-9-3-1-2-4-11-26-13-14-27-12-10-24-21(25)19-6-5-18-16-20(23)8-7-17(18)15-19/h5-8,15-16H,1-4,9-14H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H27ClFNO3/c22-9-3-1-2-4-11-26-13-14-27-12-10-24-21(25)19-6-5-18-16-20(23)8-7-17(18)15-19/h5-8,15-16H,1-4,9-14H2,(H,24,25)
AuxInfo	1/1/N:13,12,15,14,1,3,2,4,21,16,17,18,19,20,5,6,7,8,9,10,11,27,26,22,23,24,25/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;s12;s12;s13;;s14;s16;;s19;s15;s11s16;d11;s17s19;s18s20;s10;s21;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-8.6517,-6.0123,0;-9.517,-6.5135,0;-7.7864,-5.5111,0;-10.3823,-7.0148,0;-1.7292,-2.0025,0;-6.9211,-5.0098,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-4.3252,-3.5061,0;-11.2477,-7.516,0;-.8639,-1.5012,0;-1.732,-.0025,0;-6.0558,-4.5086,0;-3.4598,-3.0049,0;4.3394,1.5081,0;-12.113,-8.0172,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-8.9023,-5.5796,0;-8.4011,-6.445,0;-9.2664,-6.9462,0;-9.7676,-6.0809,0;-8.037,-5.0784,0;-7.5358,-5.9437,0;-10.1317,-7.4474,0;-10.633,-6.5821,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;-7.1717,-4.5772,0;-6.6705,-5.4425,0;-2.3439,-2.9363,0;-2.8451,-2.071,0;-4.9398,-4.44,0;-5.4411,-3.5747,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-11.4983,-7.0833,0;-10.997,-7.9486,0;-.4305,-1.7506,0;
Duplicates	ChEBI188753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188753.sdf