CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105611_p0 (5810)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey LUEMMIDEVWKXNM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 2.5161

PSA 74.05

MR 104.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.05075

PM7_Total_Energy_ev -4538.94411

PM7_Electronic_Energy_ev -35972.2928

PM7_Dipole_Debye 8.40857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 353.25

PM7_COSMO_Volue_cubic_ang 420.87

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 3.0211120548505934

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

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCCNCC4)F)C(=O)O

Canonical_SMILES Fc1cn2c(c(c1N1CCNCCC1)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/h25H

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)

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:19,13,11,12,14,16,15,17,1,2,5,18,4,3,8,6,7,9,10,26,20,22,21,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;6.9493,2.7818,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	LUEMMIDEVWKXNM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	2.5161
PSA	74.05
MR	104.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.05075
PM7_Total_Energy_ev	-4538.94411
PM7_Electronic_Energy_ev	-35972.2928
PM7_Dipole_Debye	8.40857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	353.25
PM7_COSMO_Volue_cubic_ang	420.87
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	3.0211120548505934
OPENEYE_Name	1-cyclopropyl-8-(1,4-diazepan-1-yl)-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCCNCC4)F)C(=O)O
Canonical_SMILES	Fc1cn2c(c(c1N1CCNCCC1)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/h25H
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)
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:19,13,11,12,14,16,15,17,1,2,5,18,4,3,8,6,7,9,10,26,20,22,21,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;6.9493,2.7818,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105611_p0.sdf