CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196718_p7 (2539535)

Formula C₂₀H₂₂F₂N₅O₄

MW 434.42

InChIKey YUSWHXYYRGYCHG-FSYIORMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.2611

PSA 114.61

MR 110.011

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.03803

PM7_Total_Energy_ev -5789.45775

PM7_Electronic_Energy_ev -46504.10798

PM7_Dipole_Debye 9.94763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 412.78

PM7_COSMO_Volue_cubic_ang 476.51

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -7.749

PM7_Electronigativity_ev 7.749

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 8.123241477272726

OPENEYE_Name (2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]amino]acetamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C5CC5

Canonical_SMILES NC(=O)[C@H](C1CC1)Nc1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)OC[C@H]1C(F)F

InChI 1/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/p+1/fC20H22F2N5O4/h25H,23H2/q+1

InChI_3D 1S/C20H22F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24-25H,1-2,5-6,9H2,(H2,23,28)/t13-,16-/m0/s1

AuxInfo 1/1/N:12,13,2,1,14,15,3,4,16,17,6,5,18,7,8,19,20,11,9,10,30,31,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s11s17;s18;s8d9;s4s9s14;s8s10s18;s11;s6s19;d10;d11;s7s15;s10s16;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s25;s21;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.5901,-3.5262,0;7.5169,-6.0756,0;8.4084,-6.5287,0;2.4806,-3.9553,0;3.233,-4.6141,0;-.3065,.9519,0;8.356,-5.5282,0;;7.6701,-3.9182,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;1.0014,0,0;8.7106,-2.5335,0;7.2781,-2.9982,0;2.2646,1.2597,0;9.3895,-4.127,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;7.2166,-6.4753,0;7.1753,-5.7105,0;8.9047,-6.5895,0;8.2625,-7.0069,0;1.9988,-3.8217,0;2.2432,-4.3953,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;8.8432,-5.4154,0;-.4893,-.1031,0;7.2101,-4.1142,0;.601,-.9428,0;8.3109,-2.2332,0;9.1706,-2.3375,0;7.5785,-2.5985,0;3.3228,-1.0139,0;

Duplicates CHEMBL5196718_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.sdf

Formula	C₂₀H₂₂F₂N₅O₄
MW	434.42
InChIKey	YUSWHXYYRGYCHG-FSYIORMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.2611
PSA	114.61
MR	110.011
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.03803
PM7_Total_Energy_ev	-5789.45775
PM7_Electronic_Energy_ev	-46504.10798
PM7_Dipole_Debye	9.94763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	412.78
PM7_COSMO_Volue_cubic_ang	476.51
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-7.749
PM7_Electronigativity_ev	7.749
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	8.123241477272726
OPENEYE_Name	(2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]amino]acetamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C5CC5
Canonical_SMILES	NC(=O)[C@H](C1CC1)Nc1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)OC[C@H]1C(F)F
InChI	1/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/p+1/fC20H22F2N5O4/h25H,23H2/q+1
InChI_3D	1S/C20H22F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24-25H,1-2,5-6,9H2,(H2,23,28)/t13-,16-/m0/s1
AuxInfo	1/1/N:12,13,2,1,14,15,3,4,16,17,6,5,18,7,8,19,20,11,9,10,30,31,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s11s17;s18;s8d9;s4s9s14;s8s10s18;s11;s6s19;d10;d11;s7s15;s10s16;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s25;s21;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.5901,-3.5262,0;7.5169,-6.0756,0;8.4084,-6.5287,0;2.4806,-3.9553,0;3.233,-4.6141,0;-.3065,.9519,0;8.356,-5.5282,0;;7.6701,-3.9182,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;1.0014,0,0;8.7106,-2.5335,0;7.2781,-2.9982,0;2.2646,1.2597,0;9.3895,-4.127,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;7.2166,-6.4753,0;7.1753,-5.7105,0;8.9047,-6.5895,0;8.2625,-7.0069,0;1.9988,-3.8217,0;2.2432,-4.3953,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;8.8432,-5.4154,0;-.4893,-.1031,0;7.2101,-4.1142,0;.601,-.9428,0;8.3109,-2.2332,0;9.1706,-2.3375,0;7.5785,-2.5985,0;3.3228,-1.0139,0;
Duplicates	CHEMBL5196718_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p7.sdf