CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110820_p7 (11712)

Formula C₁₈H₂₀F₂N₄O₄

MW 394.38

InChIKey WDVRHJKHROSUCD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.579

PSA 88.57

MR 107.952

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.28028

PM7_Total_Energy_ev -5331.88369

PM7_Electronic_Energy_ev -41314.37102

PM7_Dipole_Debye 47.86712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.827

PM7_LUMO_Energy_ev -2.416

PM7_COSMO_Area_square_ang 378.15

PM7_COSMO_Volue_cubic_ang 442.78

PM7_Electron_Affinity_ev 2.416

PM7_Ionization_Energy_ev 6.827

PM7_Energy_Gap_ev 4.411

PM7_Global_Hardness_ev 2.2055

PM7_Global_Softness_ev 0.4534119247336205

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -0.551375

PM7_Electrophilicity_ev 4.842045397868964

OPENEYE_Name 6,8-difluoro-1-[(2~{E})-2-methoxyiminoethyl]-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC[NH+](CC3)C)F)n(cc(c2=O)C(=O)[O-])CC=NOC

Canonical_SMILES CO/N=C/Cn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CC[N@H+](CC1)C)c(c2)F

InChI 1/C18H20F2N4O4/c1-22-5-7-23(8-6-22)16-13(19)9-11-15(14(16)20)24(4-3-21-28-2)10-12(17(11)25)18(26)27/h3,9-10H,4-8H2,1-2H3,(H,26,27)/f/h22H

InChI_3D 1S/C18H20F2N4O4/c1-22-5-7-23(8-6-22)16-13(19)9-11-15(14(16)20)24(4-3-21-28-2)10-12(17(11)25)18(26)27/h3,9-10H,4-8H2,1-2H3,(H,26,27)/p+1/b21-3+

AuxInfo 1/1/N:16,17,10,18,14,15,12,13,1,7,2,9,5,6,3,4,8,11,27,28,19,22,21,20,23,24,25,26/E:(5,6)(7,8)(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNN+OOO-OFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;;s9;;;s12;s13;;;s10;w10;s3s7s18;s4s12s13;s14s15s16;d8;d11;s11;s17s19;s5;s6;s1;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6183,3.5125,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;.8921,5.5175,0;2.6154,2.5125,0;1.7538,4.015,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;1.7567,5.015,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;3.0521,3.7612,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;.6409,5.0852,0;1.1434,5.9498,0;.4598,5.7688,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;

Duplicates CHEMBL110820_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.sdf

Formula	C₁₈H₂₀F₂N₄O₄
MW	394.38
InChIKey	WDVRHJKHROSUCD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.579
PSA	88.57
MR	107.952
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.28028
PM7_Total_Energy_ev	-5331.88369
PM7_Electronic_Energy_ev	-41314.37102
PM7_Dipole_Debye	47.86712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.827
PM7_LUMO_Energy_ev	-2.416
PM7_COSMO_Area_square_ang	378.15
PM7_COSMO_Volue_cubic_ang	442.78
PM7_Electron_Affinity_ev	2.416
PM7_Ionization_Energy_ev	6.827
PM7_Energy_Gap_ev	4.411
PM7_Global_Hardness_ev	2.2055
PM7_Global_Softness_ev	0.4534119247336205
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-0.551375
PM7_Electrophilicity_ev	4.842045397868964
OPENEYE_Name	6,8-difluoro-1-[(2~{E})-2-methoxyiminoethyl]-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC[NH+](CC3)C)F)n(cc(c2=O)C(=O)[O-])CC=NOC
Canonical_SMILES	CO/N=C/Cn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CC[N@H+](CC1)C)c(c2)F
InChI	1/C18H20F2N4O4/c1-22-5-7-23(8-6-22)16-13(19)9-11-15(14(16)20)24(4-3-21-28-2)10-12(17(11)25)18(26)27/h3,9-10H,4-8H2,1-2H3,(H,26,27)/f/h22H
InChI_3D	1S/C18H20F2N4O4/c1-22-5-7-23(8-6-22)16-13(19)9-11-15(14(16)20)24(4-3-21-28-2)10-12(17(11)25)18(26)27/h3,9-10H,4-8H2,1-2H3,(H,26,27)/p+1/b21-3+
AuxInfo	1/1/N:16,17,10,18,14,15,12,13,1,7,2,9,5,6,3,4,8,11,27,28,19,22,21,20,23,24,25,26/E:(5,6)(7,8)(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNN+OOO-OFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;;s9;;;s12;s13;;;s10;w10;s3s7s18;s4s12s13;s14s15s16;d8;d11;s11;s17s19;s5;s6;s1;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6183,3.5125,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;.8921,5.5175,0;2.6154,2.5125,0;1.7538,4.015,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;1.7567,5.015,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;3.0521,3.7612,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;.6409,5.0852,0;1.1434,5.9498,0;.4598,5.7688,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;
Duplicates	CHEMBL110820_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110820_p7.sdf