CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192751_p0 (2535179)

Formula C₂₁H₂₄F₂N₄O₃

MW 418.45

InChIKey JTWYEMFKYLXQBI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 3.3663

PSA 100.59

MR 112.807

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.39993

PM7_Total_Energy_ev -5464.11764

PM7_Electronic_Energy_ev -45722.45835

PM7_Dipole_Debye 9.40477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 397.99

PM7_COSMO_Volue_cubic_ang 466.88

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.5700428986442865

OPENEYE_Name 7-[(3~{a}~{R},4~{R},6~{a}~{S})-4-(methylamino)-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c12c(c(c(c(c1N)F)N3CC4CCC(C4C3)NC)F)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES CN[C@@H]1CC[C@H]2[C@@H]1CN(C2)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H24F2N4O3/c1-25-13-5-2-9-6-26(7-11(9)13)19-15(22)17(24)14-18(16(19)23)27(10-3-4-10)8-12(20(14)28)21(29)30/h8-11,13,25H,2-7,24H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C21H24F2N4O3/c1-25-13-5-2-9-6-26(7-11(9)13)19-15(22)17(24)14-18(16(19)23)27(10-3-4-10)8-12(20(14)28)21(29)30/h8-11,13,25H,2-7,24H2,1H3,(H,29,30)/t9-,11+,13-/m1/s1

AuxInfo 1/1/N:21,11,12,13,14,15,16,7,17,19,18,9,20,1,6,5,4,2,3,8,10,30,29,24,25,23,22,26,27,28/E:(3,4)(29,30)/F:21,11,12,13,14,15,16,7,17,19,18,9,20,1,6,5,4,2,3,8,10,30,29,24,25,23,22,26,28,27/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s1;d7s8;s9;;;s12;s11;;;s11s15;s16s17;s12s13;s14s18;;s2s7s19;s3s15s16;s4;s20s21;d8;d10;s10;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s24;s24;s25;s28;/rC:1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6346,3.4486,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.5469,3.0387,0;-.9756,2.506,0;-1.7849,1.0946,0;-1.963,2.7077,0;-2.46,1.8398,0;2.6176,3.2625,0;-3.4389,2.0445,0;-4.5282,-.1063,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;-3.616,.3035,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;3.9191,1.2491,0;-2.8861,3.8807,0;-2.2311,3.7438,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.0356,2.9331,0;-3.703,3.5138,0;-.9265,3.0035,0;-.4756,2.5083,0;-1.5337,.6624,0;-2.1886,.7995,0;-1.757,2.2521,0;-2.6649,2.2959,0;2.1255,3.3511,0;-3.9389,2.0428,0;-4.7331,.3497,0;-4.3233,-.5624,0;-4.9843,-.3112,0;.439,-1.7498,0;1.305,-1.7488,0;-3.2105,.0109,0;5.6441,-.2694,0;

Duplicates CHEMBL5192751_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.sdf

Formula	C₂₁H₂₄F₂N₄O₃
MW	418.45
InChIKey	JTWYEMFKYLXQBI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	3.3663
PSA	100.59
MR	112.807
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.39993
PM7_Total_Energy_ev	-5464.11764
PM7_Electronic_Energy_ev	-45722.45835
PM7_Dipole_Debye	9.40477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	397.99
PM7_COSMO_Volue_cubic_ang	466.88
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.5700428986442865
OPENEYE_Name	7-[(3~{a}~{R},4~{R},6~{a}~{S})-4-(methylamino)-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c12c(c(c(c(c1N)F)N3CC4CCC(C4C3)NC)F)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	CN[C@@H]1CC[C@H]2[C@@H]1CN(C2)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H24F2N4O3/c1-25-13-5-2-9-6-26(7-11(9)13)19-15(22)17(24)14-18(16(19)23)27(10-3-4-10)8-12(20(14)28)21(29)30/h8-11,13,25H,2-7,24H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C21H24F2N4O3/c1-25-13-5-2-9-6-26(7-11(9)13)19-15(22)17(24)14-18(16(19)23)27(10-3-4-10)8-12(20(14)28)21(29)30/h8-11,13,25H,2-7,24H2,1H3,(H,29,30)/t9-,11+,13-/m1/s1
AuxInfo	1/1/N:21,11,12,13,14,15,16,7,17,19,18,9,20,1,6,5,4,2,3,8,10,30,29,24,25,23,22,26,27,28/E:(3,4)(29,30)/F:21,11,12,13,14,15,16,7,17,19,18,9,20,1,6,5,4,2,3,8,10,30,29,24,25,23,22,26,28,27/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s1;d7s8;s9;;;s12;s11;;;s11s15;s16s17;s12s13;s14s18;;s2s7s19;s3s15s16;s4;s20s21;d8;d10;s10;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s24;s24;s25;s28;/rC:1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6346,3.4486,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.5469,3.0387,0;-.9756,2.506,0;-1.7849,1.0946,0;-1.963,2.7077,0;-2.46,1.8398,0;2.6176,3.2625,0;-3.4389,2.0445,0;-4.5282,-.1063,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;-3.616,.3035,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;3.9191,1.2491,0;-2.8861,3.8807,0;-2.2311,3.7438,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.0356,2.9331,0;-3.703,3.5138,0;-.9265,3.0035,0;-.4756,2.5083,0;-1.5337,.6624,0;-2.1886,.7995,0;-1.757,2.2521,0;-2.6649,2.2959,0;2.1255,3.3511,0;-3.9389,2.0428,0;-4.7331,.3497,0;-4.3233,-.5624,0;-4.9843,-.3112,0;.439,-1.7498,0;1.305,-1.7488,0;-3.2105,.0109,0;5.6441,-.2694,0;
Duplicates	CHEMBL5192751_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192751_p0.sdf