CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104819_p0 (5018)

Formula C₁₇H₁₈FN₃O₃

MW 331.35

InChIKey FSIGLVFIBQYNEC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 2.2352

PSA 88.04

MR 90.5587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.65049

PM7_Total_Energy_ev -4238.53724

PM7_Electronic_Energy_ev -31362.69124

PM7_Dipole_Debye 6.49699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 327.05

PM7_COSMO_Volue_cubic_ang 377.53

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.9783771026779706

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

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(C4)N)F)C(=O)O

Canonical_SMILES NC1CN(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)

AuxInfo 1/1/N:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,22,23/E:(2,3)(5,6)(23,24)/F:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,23,22/E:(2,3)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s5;s2s6s9;s7s13s14;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s20;s23;/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;-.111,2.4294,0;.5343,3.1933,0;5.311,.2098,0;4.6123,1.4392,0;.8749,2.2511,0;5.5764,1.1738,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.3469,.4752,0;6.0408,2.8611,0;.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;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.793,.0771,0;5.1783,-.2723,0;4.1302,1.5719,0;4.745,1.9213,0;1.3676,2.3365,0;6.0584,1.0411,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;5.6897,3.217,0;6.5247,2.9872,0;-1.3129,-2.7489,0;

Duplicates CHEMBL104819_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.sdf

Formula	C₁₇H₁₈FN₃O₃
MW	331.35
InChIKey	FSIGLVFIBQYNEC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	2.2352
PSA	88.04
MR	90.5587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.65049
PM7_Total_Energy_ev	-4238.53724
PM7_Electronic_Energy_ev	-31362.69124
PM7_Dipole_Debye	6.49699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	327.05
PM7_COSMO_Volue_cubic_ang	377.53
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.9783771026779706
OPENEYE_Name	8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(C4)N)F)C(=O)O
Canonical_SMILES	NC1CN(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)
AuxInfo	1/1/N:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,22,23/E:(2,3)(5,6)(23,24)/F:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,23,22/E:(2,3)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s5;s2s6s9;s7s13s14;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s20;s23;/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;-.111,2.4294,0;.5343,3.1933,0;5.311,.2098,0;4.6123,1.4392,0;.8749,2.2511,0;5.5764,1.1738,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.3469,.4752,0;6.0408,2.8611,0;.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;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.793,.0771,0;5.1783,-.2723,0;4.1302,1.5719,0;4.745,1.9213,0;1.3676,2.3365,0;6.0584,1.0411,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;5.6897,3.217,0;6.5247,2.9872,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL104819_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p0.sdf