CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105611_p7 (5811)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey LUEMMIDEVWKXNM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 2.7303

PSA 78.63

MR 105.145

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.91295

PM7_Total_Energy_ev -4535.73723

PM7_Electronic_Energy_ev -36590.67358

PM7_Dipole_Debye 41.99611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.97

PM7_LUMO_Energy_ev -1.633

PM7_COSMO_Area_square_ang 346.76

PM7_COSMO_Volue_cubic_ang 417.77

PM7_Electron_Affinity_ev 1.633

PM7_Ionization_Energy_ev 6.97

PM7_Energy_Gap_ev 5.337

PM7_Global_Hardness_ev 2.6685

PM7_Global_Softness_ev 0.37474236462432076

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -0.667125

PM7_Electrophilicity_ev 3.466910670788833

OPENEYE_Name 1-cyclopropyl-8-(1,4-diazepan-4-ium-1-yl)-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCC[NH2+]CC4)F)C(=O)[O-]

Canonical_SMILES Fc1cn2c(c(c1N1CC[NH2+]CCC1)C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H22FN3O3/c1-11-16-13(12-3-4-12)9-14(19(25)26)18(24)23(16)10-15(20)17(11)22-7-2-5-21-6-8-22/h9-10,12,21H,2-8H2,1H3,(H,25,26)/f/h21H

InChI_3D 1S/C19H22FN3O3/c1-11-16-13(12-3-4-12)9-14(19(25)26)18(24)23(16)10-15(20)17(11)22-7-2-5-21-6-8-22/h9-10,12,21H,2-8H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:19,13,11,12,14,16,15,17,1,2,5,18,4,3,8,6,7,9,10,26,20,22,21,23,24,25/E:(3,4)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;s13;;s16;s4s11s12;s5;s14s16;s2s6s9;s7s15s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.1137,1.6794,0;.5316,2.4433,0;6.7814,.5654,0;7.1554,1.5002,0;5.822,.2724,0;5.6696,2.5287,0;4.9275,1.849,0;.8722,1.5011,0;2.6155,2.2425,0;6.6641,2.3712,0;1.7315,-1.0158,0;4.999,.8457,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.2754,.4882,0;6.8167,.0667,0;7.525,1.8371,0;7.5664,1.2154,0;6.0698,-.1619,0;5.4529,-.0649,0;5.2584,2.8131,0;5.8555,2.9928,0;4.449,1.7038,0;4.6799,2.2834,0;1.3648,1.5865,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.6308,2.8701,0;7.1432,2.5142,0;

Duplicates CHEMBL105611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	LUEMMIDEVWKXNM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	2.7303
PSA	78.63
MR	105.145
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.91295
PM7_Total_Energy_ev	-4535.73723
PM7_Electronic_Energy_ev	-36590.67358
PM7_Dipole_Debye	41.99611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.97
PM7_LUMO_Energy_ev	-1.633
PM7_COSMO_Area_square_ang	346.76
PM7_COSMO_Volue_cubic_ang	417.77
PM7_Electron_Affinity_ev	1.633
PM7_Ionization_Energy_ev	6.97
PM7_Energy_Gap_ev	5.337
PM7_Global_Hardness_ev	2.6685
PM7_Global_Softness_ev	0.37474236462432076
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-0.667125
PM7_Electrophilicity_ev	3.466910670788833
OPENEYE_Name	1-cyclopropyl-8-(1,4-diazepan-4-ium-1-yl)-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCC[NH2+]CC4)F)C(=O)[O-]
Canonical_SMILES	Fc1cn2c(c(c1N1CC[NH2+]CCC1)C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H22FN3O3/c1-11-16-13(12-3-4-12)9-14(19(25)26)18(24)23(16)10-15(20)17(11)22-7-2-5-21-6-8-22/h9-10,12,21H,2-8H2,1H3,(H,25,26)/f/h21H
InChI_3D	1S/C19H22FN3O3/c1-11-16-13(12-3-4-12)9-14(19(25)26)18(24)23(16)10-15(20)17(11)22-7-2-5-21-6-8-22/h9-10,12,21H,2-8H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:19,13,11,12,14,16,15,17,1,2,5,18,4,3,8,6,7,9,10,26,20,22,21,23,24,25/E:(3,4)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;s13;;s16;s4s11s12;s5;s14s16;s2s6s9;s7s15s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.1137,1.6794,0;.5316,2.4433,0;6.7814,.5654,0;7.1554,1.5002,0;5.822,.2724,0;5.6696,2.5287,0;4.9275,1.849,0;.8722,1.5011,0;2.6155,2.2425,0;6.6641,2.3712,0;1.7315,-1.0158,0;4.999,.8457,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.2754,.4882,0;6.8167,.0667,0;7.525,1.8371,0;7.5664,1.2154,0;6.0698,-.1619,0;5.4529,-.0649,0;5.2584,2.8131,0;5.8555,2.9928,0;4.449,1.7038,0;4.6799,2.2834,0;1.3648,1.5865,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.6308,2.8701,0;7.1432,2.5142,0;
Duplicates	CHEMBL105611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p7.sdf