CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104979_p0 (5169)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey CNHUNPQEMUPFEV-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 2

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 -0.4

logP 2.8713

PSA 88.04

MR 100.173

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.95328

PM7_Total_Energy_ev -4539.24646

PM7_Electronic_Energy_ev -35977.23387

PM7_Dipole_Debye 6.94189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 353.36

PM7_COSMO_Volue_cubic_ang 423.06

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 3.090758719346049

OPENEYE_Name 8-[(3~{S},4~{S})-3-amino-4-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

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

Canonical_SMILES N[C@@H]1CN(C[C@@H]1C)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H22FN3O3/c1-9-6-22(8-15(9)21)17-10(2)16-12(11-3-4-11)5-13(19(25)26)18(24)23(16)7-14(17)20/h5,7,9,11,15H,3-4,6,8,21H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H22FN3O3/c1-9-6-22(8-15(9)21)17-10(2)16-12(11-3-4-11)5-13(19(25)26)18(24)23(16)7-14(17)20/h5,7,9,11,15H,3-4,6,8,21H2,1-2H3,(H,25,26)/t9-,15+/m0/s1

AuxInfo 1/1/N:19,18,11,12,1,13,2,14,16,5,15,4,3,8,17,6,7,9,10,26,22,21,20,23,24,25/E:(3,4)(25,26)/F:19,18,11,12,1,13,2,14,16,5,15,4,3,8,17,6,7,9,10,26,22,21,20,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s5;s16;s2s6s9;s7s13s14;s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;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;5.9109,.4343,0;5.1127,1.8438,0;.8722,1.5011,0;6.5881,1.17,0;6.0946,2.0415,0;2.6155,2.2425,0;7.7459,-.1423,0;1.7315,-1.0158,0;4.999,.8457,0;5.5705,3.7112,0;.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;6.3127,.1368,0;5.6579,.0031,0;4.6128,1.8486,0;5.0655,2.3416,0;1.3648,1.5865,0;6.9953,1.4602,0;6.5532,2.2407,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;8.1208,.1885,0;7.3709,-.473,0;8.0766,-.5172,0;5.0824,3.82,0;5.9087,4.0794,0;-1.3129,-2.7489,0;

Duplicates CHEMBL104979_p0;CHEMBL334359_p0;CHEMBL423709_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	CNHUNPQEMUPFEV-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	2
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	-0.4
logP	2.8713
PSA	88.04
MR	100.173
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.95328
PM7_Total_Energy_ev	-4539.24646
PM7_Electronic_Energy_ev	-35977.23387
PM7_Dipole_Debye	6.94189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	353.36
PM7_COSMO_Volue_cubic_ang	423.06
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	3.090758719346049
OPENEYE_Name	8-[(3~{S},4~{S})-3-amino-4-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(C(C4)N)C)F)C(=O)O
Canonical_SMILES	N[C@@H]1CN(C[C@@H]1C)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H22FN3O3/c1-9-6-22(8-15(9)21)17-10(2)16-12(11-3-4-11)5-13(19(25)26)18(24)23(16)7-14(17)20/h5,7,9,11,15H,3-4,6,8,21H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H22FN3O3/c1-9-6-22(8-15(9)21)17-10(2)16-12(11-3-4-11)5-13(19(25)26)18(24)23(16)7-14(17)20/h5,7,9,11,15H,3-4,6,8,21H2,1-2H3,(H,25,26)/t9-,15+/m0/s1
AuxInfo	1/1/N:19,18,11,12,1,13,2,14,16,5,15,4,3,8,17,6,7,9,10,26,22,21,20,23,24,25/E:(3,4)(25,26)/F:19,18,11,12,1,13,2,14,16,5,15,4,3,8,17,6,7,9,10,26,22,21,20,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s5;s16;s2s6s9;s7s13s14;s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;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;5.9109,.4343,0;5.1127,1.8438,0;.8722,1.5011,0;6.5881,1.17,0;6.0946,2.0415,0;2.6155,2.2425,0;7.7459,-.1423,0;1.7315,-1.0158,0;4.999,.8457,0;5.5705,3.7112,0;.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;6.3127,.1368,0;5.6579,.0031,0;4.6128,1.8486,0;5.0655,2.3416,0;1.3648,1.5865,0;6.9953,1.4602,0;6.5532,2.2407,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;8.1208,.1885,0;7.3709,-.473,0;8.0766,-.5172,0;5.0824,3.82,0;5.9087,4.0794,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL104979_p0;CHEMBL334359_p0;CHEMBL423709_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104979_p0.sdf