CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107510_p0 (8021)

Formula C₂₁H₂₃ClFN₃O₃

MW 419.88

InChIKey RWQCPNHXOFGTAQ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 3.3604

PSA 65.78

MR 117.464

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.62933

PM7_Total_Energy_ev -5065.39164

PM7_Electronic_Energy_ev -42318.22352

PM7_Dipole_Debye 5.0219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 389.79

PM7_COSMO_Volue_cubic_ang 469.15

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.0835912812786583

OPENEYE_Name 7-[(1~{R},4~{a}~{R},6~{S},7~{a}~{R})-1-methyl-3,4,4~{a},5,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CC4CCCN(C4C3)C)Cl)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES CN1CCC[C@H]2[C@@H]1CN(C2)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H23ClFN3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(23)7-13-18(17(19)22)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C21H23ClFN3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(23)7-13-18(17(19)22)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/t11-,16+/m1/s1

AuxInfo 1/1/N:21,11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,29,28,24,23,22,25,26,27/E:(4,5)(28,29)/F:21,11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,29,28,24,23,22,25,27,26/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;;s3s7s19;s4s16s17;s15s20s21;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s27;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.9604,.9744,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4624,1.8416,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-2.6654,1.3836,0;-3.5268,.7254,0;-4.394,1.2234,0;-4.2094,.5408,0;5.6441,-.2694,0;

Duplicates CHEMBL107510_p0;CHEMBL111132_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.sdf

Formula	C₂₁H₂₃ClFN₃O₃
MW	419.88
InChIKey	RWQCPNHXOFGTAQ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	3.3604
PSA	65.78
MR	117.464
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.62933
PM7_Total_Energy_ev	-5065.39164
PM7_Electronic_Energy_ev	-42318.22352
PM7_Dipole_Debye	5.0219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	389.79
PM7_COSMO_Volue_cubic_ang	469.15
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.0835912812786583
OPENEYE_Name	7-[(1~{R},4~{a}~{R},6~{S},7~{a}~{R})-1-methyl-3,4,4~{a},5,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CC4CCCN(C4C3)C)Cl)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	CN1CCC[C@H]2[C@@H]1CN(C2)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H23ClFN3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(23)7-13-18(17(19)22)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C21H23ClFN3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(23)7-13-18(17(19)22)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/t11-,16+/m1/s1
AuxInfo	1/1/N:21,11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,29,28,24,23,22,25,26,27/E:(4,5)(28,29)/F:21,11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,29,28,24,23,22,25,27,26/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;;s3s7s19;s4s16s17;s15s20s21;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s27;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.9604,.9744,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4624,1.8416,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-2.6654,1.3836,0;-3.5268,.7254,0;-4.394,1.2234,0;-4.2094,.5408,0;5.6441,-.2694,0;
Duplicates	CHEMBL107510_p0;CHEMBL111132_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p0.sdf