CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102883 (2993)

Formula C₂₅H₂₄F₂N₂O₃

MW 438.48

InChIKey WQNKVKCCAXKKEN-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.3849

PSA 78.43

MR 116.305

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.64096

PM7_Total_Energy_ev -5584.52698

PM7_Electronic_Energy_ev -49007.31448

PM7_Dipole_Debye 4.33589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 396.66

PM7_COSMO_Volue_cubic_ang 535.07

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.8966955719557195

OPENEYE_Name (2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{S},2~{R})-2-hydroxy-1,2-diphenyl-ethyl]propanamide

SMILES c1ccc(cc1)C(C(c2ccccc2)O)NC(=O)C(C)NC(=O)Cc3cc(cc(c3)F)F

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)C)Cc1cc(F)cc(c1)F

InChI 1/C25H24F2N2O3/c1-16(28-22(30)14-17-12-20(26)15-21(27)13-17)25(32)29-23(18-8-4-2-5-9-18)24(31)19-10-6-3-7-11-19/h2-13,15-16,23-24,31H,14H2,1H3,(H,28,30)(H,29,32)/f/h28-29H

InChI_3D 1S/C25H24F2N2O3/c1-16(28-22(30)14-17-12-20(26)15-21(27)13-17)25(32)29-23(18-8-4-2-5-9-18)24(31)19-10-6-3-7-11-19/h2-13,15-16,23-24,31H,14H2,1H3,(H,28,30)(H,29,32)/t16-,23-,24+/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,13,25,16,14,15,17,18,19,23,24,20,31,32,27,26,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;s16s19;s14;s15s23;s20s21;s20s23;s19s25;d19;d20;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.1429,0;-3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.1429,0;-2.2577,4.8779,0;2.5007,7.8777,0;4.2358,7.8803,0;3.3661,9.3816,0;0,2.0104,0;-1.75,4.0104,0;3.366,7.3764,0;2.4963,8.8777,0;4.2403,8.8854,0;3.366,5.3764,0;1.5,3.8764,0;3.5,3.8764,0;3.366,6.3764,0;0,3.0104,0;0,4.0104,0;2.5,3.8764,0;1,3.0104,0;2.5,4.8764,0;4.232,4.8764,0;1,4.7425,0;0,5.0104,0;1.6289,9.3752,0;5.1056,9.3867,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.7102,0;-3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.7092,0;-2.009,5.3116,0;2.068,7.6271,0;4.6685,7.6296,0;3.3639,9.8816,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2.866,6.3764,0;3.866,6.3764,0;-.5,3.0104,0;.5,4.0104,0;2.5,3.3764,0;1.25,2.5774,0;2.067,5.1264,0;-.433,5.2604,0;

Duplicates CHEMBL102883;CHEMBL106017

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.sdf

Formula	C₂₅H₂₄F₂N₂O₃
MW	438.48
InChIKey	WQNKVKCCAXKKEN-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.3849
PSA	78.43
MR	116.305
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.64096
PM7_Total_Energy_ev	-5584.52698
PM7_Electronic_Energy_ev	-49007.31448
PM7_Dipole_Debye	4.33589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	396.66
PM7_COSMO_Volue_cubic_ang	535.07
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.8966955719557195
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{S},2~{R})-2-hydroxy-1,2-diphenyl-ethyl]propanamide
SMILES	c1ccc(cc1)C(C(c2ccccc2)O)NC(=O)C(C)NC(=O)Cc3cc(cc(c3)F)F
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)C)Cc1cc(F)cc(c1)F
InChI	1/C25H24F2N2O3/c1-16(28-22(30)14-17-12-20(26)15-21(27)13-17)25(32)29-23(18-8-4-2-5-9-18)24(31)19-10-6-3-7-11-19/h2-13,15-16,23-24,31H,14H2,1H3,(H,28,30)(H,29,32)/f/h28-29H
InChI_3D	1S/C25H24F2N2O3/c1-16(28-22(30)14-17-12-20(26)15-21(27)13-17)25(32)29-23(18-8-4-2-5-9-18)24(31)19-10-6-3-7-11-19/h2-13,15-16,23-24,31H,14H2,1H3,(H,28,30)(H,29,32)/t16-,23-,24+/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,13,25,16,14,15,17,18,19,23,24,20,31,32,27,26,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;s16s19;s14;s15s23;s20s21;s20s23;s19s25;d19;d20;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.1429,0;-3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.1429,0;-2.2577,4.8779,0;2.5007,7.8777,0;4.2358,7.8803,0;3.3661,9.3816,0;0,2.0104,0;-1.75,4.0104,0;3.366,7.3764,0;2.4963,8.8777,0;4.2403,8.8854,0;3.366,5.3764,0;1.5,3.8764,0;3.5,3.8764,0;3.366,6.3764,0;0,3.0104,0;0,4.0104,0;2.5,3.8764,0;1,3.0104,0;2.5,4.8764,0;4.232,4.8764,0;1,4.7425,0;0,5.0104,0;1.6289,9.3752,0;5.1056,9.3867,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.7102,0;-3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.7092,0;-2.009,5.3116,0;2.068,7.6271,0;4.6685,7.6296,0;3.3639,9.8816,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2.866,6.3764,0;3.866,6.3764,0;-.5,3.0104,0;.5,4.0104,0;2.5,3.3764,0;1.25,2.5774,0;2.067,5.1264,0;-.433,5.2604,0;
Duplicates	CHEMBL102883;CHEMBL106017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102883.sdf