CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183764_p0 (98550)

Formula C₁₉H₂₀ClF₂N₃O

MW 379.84

InChIKey YHQGSYWFWZXLET-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.8061

PSA 44.37

MR 102.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.41925

PM7_Total_Energy_ev -4655.90703

PM7_Electronic_Energy_ev -33111.58122

PM7_Dipole_Debye 5.43412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 379.24

PM7_COSMO_Volue_cubic_ang 433.92

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.7271837125748504

OPENEYE_Name 1-[1-[(2-chloro-6-fluoro-phenyl)methyl]-4-piperidyl]-3-(4-fluorophenyl)urea

SMILES c1cc(c(c(c1)Cl)CN2CCC(CC2)NC(=O)Nc3ccc(cc3)F)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)NC1CCN(CC1)Cc1c(F)cccc1Cl

InChI 1/C19H20ClF2N3O/c20-17-2-1-3-18(22)16(17)12-25-10-8-15(9-11-25)24-19(26)23-14-6-4-13(21)5-7-14/h1-7,15H,8-12H2,(H2,23,24,26)/f/h23-24H

InChI_3D 1S/C19H20ClF2N3O/c20-17-2-1-3-18(22)16(17)12-25-10-8-15(9-11-25)24-19(26)23-14-6-4-13(21)5-7-14/h1-7,15H,8-12H2,(H2,23,24,26)

AuxInfo 1/1/N:1,7,4,5,6,2,3,14,15,16,17,19,10,9,18,8,12,11,13,26,24,25,21,22,20,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;;s14;s15;s14s15;s8;s16s17s19;s9s13;s13s18;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:-.0089,6.0155,0;.0943,-4.1569,0;1.7241,-4.7519,0;-.8721,5.5105,0;-.2504,-5.1011,0;1.3793,-5.6961,0;.8631,5.5155,0;0,4.0104,0;1.0798,-3.9871,0;.3903,-5.8755,0;-.872,4.5104,0;.872,4.5104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0474,-6.8149,0;-1.7373,4.0091,0;1.7395,4.013,0;-.0111,6.5155,0;-.2262,-3.7731,0;2.2164,-4.6648,0;-1.3058,5.7592,0;-.7432,-5.186,0;1.7015,-6.0785,0;1.2946,5.7681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.9152,-2.9613,0;1.6161,-1.2553,0;

Duplicates ChEBI183764_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.sdf

Formula	C₁₉H₂₀ClF₂N₃O
MW	379.84
InChIKey	YHQGSYWFWZXLET-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.8061
PSA	44.37
MR	102.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.41925
PM7_Total_Energy_ev	-4655.90703
PM7_Electronic_Energy_ev	-33111.58122
PM7_Dipole_Debye	5.43412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	379.24
PM7_COSMO_Volue_cubic_ang	433.92
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.7271837125748504
OPENEYE_Name	1-[1-[(2-chloro-6-fluoro-phenyl)methyl]-4-piperidyl]-3-(4-fluorophenyl)urea
SMILES	c1cc(c(c(c1)Cl)CN2CCC(CC2)NC(=O)Nc3ccc(cc3)F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)NC1CCN(CC1)Cc1c(F)cccc1Cl
InChI	1/C19H20ClF2N3O/c20-17-2-1-3-18(22)16(17)12-25-10-8-15(9-11-25)24-19(26)23-14-6-4-13(21)5-7-14/h1-7,15H,8-12H2,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C19H20ClF2N3O/c20-17-2-1-3-18(22)16(17)12-25-10-8-15(9-11-25)24-19(26)23-14-6-4-13(21)5-7-14/h1-7,15H,8-12H2,(H2,23,24,26)
AuxInfo	1/1/N:1,7,4,5,6,2,3,14,15,16,17,19,10,9,18,8,12,11,13,26,24,25,21,22,20,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;;s14;s15;s14s15;s8;s16s17s19;s9s13;s13s18;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:-.0089,6.0155,0;.0943,-4.1569,0;1.7241,-4.7519,0;-.8721,5.5105,0;-.2504,-5.1011,0;1.3793,-5.6961,0;.8631,5.5155,0;0,4.0104,0;1.0798,-3.9871,0;.3903,-5.8755,0;-.872,4.5104,0;.872,4.5104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0474,-6.8149,0;-1.7373,4.0091,0;1.7395,4.013,0;-.0111,6.5155,0;-.2262,-3.7731,0;2.2164,-4.6648,0;-1.3058,5.7592,0;-.7432,-5.186,0;1.7015,-6.0785,0;1.2946,5.7681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.9152,-2.9613,0;1.6161,-1.2553,0;
Duplicates	ChEBI183764_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p0.sdf