CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183764_p7 (98551)

Formula C₁₉H₂₁ClF₂N₃O

MW 380.85

InChIKey YHQGSYWFWZXLET-PUZMGXDSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.0203

PSA 45.57

MR 103.053

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.79514

PM7_Total_Energy_ev -4663.18101

PM7_Electronic_Energy_ev -33623.34609

PM7_Dipole_Debye 15.00989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.971

PM7_LUMO_Energy_ev -4.426

PM7_COSMO_Area_square_ang 378.68

PM7_COSMO_Volue_cubic_ang 435.39

PM7_Electron_Affinity_ev 4.426

PM7_Ionization_Energy_ev 10.971

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -7.6985

PM7_Electronigativity_ev 7.6985

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 9.055294461420932

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

SMILES c1cc(c(c(c1)Cl)C[NH+]2CCC(CC2)NC(=O)Nc3ccc(cc3)F)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)N[C@@H]1CC[N@H+](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)/p+1/fC19H21ClF2N3O/h23-25H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCCN+NNOFFClHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-3.0705,5.6413,0;.0943,-4.1569,0;1.7241,-4.7519,0;-3.4052,4.6989,0;-.2504,-5.1011,0;1.3793,-5.6961,0;-2.0815,5.8207,0;-1.7718,4.1135,0;1.0798,-3.9871,0;.3903,-5.8755,0;-2.7609,3.9341,0;-1.4271,5.0577,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0474,-6.8149,0;-3.0996,2.9933,0;-.4432,5.2362,0;-3.3944,6.0222,0;-.2262,-3.7731,0;2.2164,-4.6648,0;-3.8972,4.6097,0;-.7432,-5.186,0;1.7015,-6.0785,0;-1.9142,6.2919,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.9152,-2.9613,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates ChEBI183764_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.sdf

Formula	C₁₉H₂₁ClF₂N₃O
MW	380.85
InChIKey	YHQGSYWFWZXLET-PUZMGXDSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.0203
PSA	45.57
MR	103.053
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.79514
PM7_Total_Energy_ev	-4663.18101
PM7_Electronic_Energy_ev	-33623.34609
PM7_Dipole_Debye	15.00989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.971
PM7_LUMO_Energy_ev	-4.426
PM7_COSMO_Area_square_ang	378.68
PM7_COSMO_Volue_cubic_ang	435.39
PM7_Electron_Affinity_ev	4.426
PM7_Ionization_Energy_ev	10.971
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-7.6985
PM7_Electronigativity_ev	7.6985
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	9.055294461420932
OPENEYE_Name	1-[1-[(2-chloro-6-fluoro-phenyl)methyl]piperidin-1-ium-4-yl]-3-(4-fluorophenyl)urea
SMILES	c1cc(c(c(c1)Cl)C[NH+]2CCC(CC2)NC(=O)Nc3ccc(cc3)F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)N[C@@H]1CC[N@H+](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)/p+1/fC19H21ClF2N3O/h23-25H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCCN+NNOFFClHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-3.0705,5.6413,0;.0943,-4.1569,0;1.7241,-4.7519,0;-3.4052,4.6989,0;-.2504,-5.1011,0;1.3793,-5.6961,0;-2.0815,5.8207,0;-1.7718,4.1135,0;1.0798,-3.9871,0;.3903,-5.8755,0;-2.7609,3.9341,0;-1.4271,5.0577,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0474,-6.8149,0;-3.0996,2.9933,0;-.4432,5.2362,0;-3.3944,6.0222,0;-.2262,-3.7731,0;2.2164,-4.6648,0;-3.8972,4.6097,0;-.7432,-5.186,0;1.7015,-6.0785,0;-1.9142,6.2919,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.9152,-2.9613,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	ChEBI183764_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183764_p7.sdf