CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12479_p7 (10245)

Formula C₁₉H₂₀FN₅O₄

MW 401.4

InChIKey ZNPOCLHDJCAZAH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 1.5887

PSA 113.63

MR 110.821

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.16455

PM7_Total_Energy_ev -5173.63646

PM7_Electronic_Energy_ev -41274.43

PM7_Dipole_Debye 51.95745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.619

PM7_LUMO_Energy_ev -2.625

PM7_COSMO_Area_square_ang 389.95

PM7_COSMO_Volue_cubic_ang 453.08

PM7_Electron_Affinity_ev 2.625

PM7_Ionization_Energy_ev 6.619

PM7_Energy_Gap_ev 3.994

PM7_Global_Hardness_ev 1.997

PM7_Global_Softness_ev 0.5007511266900351

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -0.49925

PM7_Electrophilicity_ev 5.348744116174261

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[(8~{E})-8-methoxyimino-6-aza-2-azoniaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

SMILES c1c2c(nc(c1F)N3CC(=NOC)C4(C3)C[NH2+]C4)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES CO/N=C1/CN(CC21C[NH2+]C2)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/f/h21H

InChI_3D 1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/p+1/b23-14-

AuxInfo 1/1/N:19,12,13,1,6,11,14,15,16,17,2,8,3,9,7,4,5,10,18,29,22,20,21,24,23,25,26,27,28/E:(2,3)(7,8)(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+NNOOO-OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s8;s9;;s12;;;;s12s13;s9s14s15s16;;d4s5;w9;s14s15;s4s6s17;s5s11s16;d7;d10;s10;s19s21;s3;s1;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.9538,2.7056,0;4.3437,-.5122,0;-.9749,2.5007,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.0824,1.0622,0;-3.2272,2.4692,0;-1.7799,1.0968,0;2.6176,3.2625,0;-2.4514,1.838,0;-2.4944,6.0253,0;.8707,1.5185,0;-2.6704,4.3022,0;-3.8582,1.6932,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.085,5.1129,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-.4749,2.5021,0;-.9241,2.9981,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.3979,.6743,0;-2.6945,.7467,0;-2.9117,2.8571,0;-3.6151,2.7847,0;-2.1835,.8016,0;-1.5285,.6645,0;2.1255,3.3511,0;-2.9506,5.8206,0;-2.0383,6.23,0;-2.6992,6.4814,0;-4.2461,2.0087,0;-4.1736,1.3053,0;

Duplicates DB12479_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.sdf

Formula	C₁₉H₂₀FN₅O₄
MW	401.4
InChIKey	ZNPOCLHDJCAZAH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	1.5887
PSA	113.63
MR	110.821
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.16455
PM7_Total_Energy_ev	-5173.63646
PM7_Electronic_Energy_ev	-41274.43
PM7_Dipole_Debye	51.95745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.619
PM7_LUMO_Energy_ev	-2.625
PM7_COSMO_Area_square_ang	389.95
PM7_COSMO_Volue_cubic_ang	453.08
PM7_Electron_Affinity_ev	2.625
PM7_Ionization_Energy_ev	6.619
PM7_Energy_Gap_ev	3.994
PM7_Global_Hardness_ev	1.997
PM7_Global_Softness_ev	0.5007511266900351
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-0.49925
PM7_Electrophilicity_ev	5.348744116174261
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[(8~{E})-8-methoxyimino-6-aza-2-azoniaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CC(=NOC)C4(C3)C[NH2+]C4)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	CO/N=C1/CN(CC21C[NH2+]C2)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/f/h21H
InChI_3D	1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/p+1/b23-14-
AuxInfo	1/1/N:19,12,13,1,6,11,14,15,16,17,2,8,3,9,7,4,5,10,18,29,22,20,21,24,23,25,26,27,28/E:(2,3)(7,8)(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+NNOOO-OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s8;s9;;s12;;;;s12s13;s9s14s15s16;;d4s5;w9;s14s15;s4s6s17;s5s11s16;d7;d10;s10;s19s21;s3;s1;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.9538,2.7056,0;4.3437,-.5122,0;-.9749,2.5007,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.0824,1.0622,0;-3.2272,2.4692,0;-1.7799,1.0968,0;2.6176,3.2625,0;-2.4514,1.838,0;-2.4944,6.0253,0;.8707,1.5185,0;-2.6704,4.3022,0;-3.8582,1.6932,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.085,5.1129,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-.4749,2.5021,0;-.9241,2.9981,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.3979,.6743,0;-2.6945,.7467,0;-2.9117,2.8571,0;-3.6151,2.7847,0;-2.1835,.8016,0;-1.5285,.6645,0;2.1255,3.3511,0;-2.9506,5.8206,0;-2.0383,6.23,0;-2.6992,6.4814,0;-4.2461,2.0087,0;-4.1736,1.3053,0;
Duplicates	DB12479_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12479_p7.sdf