CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107510_p7 (8022)

Formula C₂₁H₂₃ClFN₃O₃

MW 419.88

InChIKey RWQCPNHXOFGTAQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

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 0.95

logP 3.5746

PSA 66.98

MR 118.427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.08277

PM7_Total_Energy_ev -5061.93343

PM7_Electronic_Energy_ev -42468.20153

PM7_Dipole_Debye 50.14486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.645

PM7_LUMO_Energy_ev -2.318

PM7_COSMO_Area_square_ang 388.68

PM7_COSMO_Volue_cubic_ang 470.76

PM7_Electron_Affinity_ev 2.318

PM7_Ionization_Energy_ev 6.645

PM7_Energy_Gap_ev 4.327

PM7_Global_Hardness_ev 2.1635

PM7_Global_Softness_ev 0.46221400508435406

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.540875

PM7_Electrophilicity_ev 4.641516581927433

OPENEYE_Name 7-[(1~{R},4~{a}~{R},6~{S},7~{a}~{R})-1-methyl-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC4CCC[NH+](C4C3)C)Cl)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES Fc1cc2c(=O)c(cn(c2c(c1N1C[C@H]2[C@@H](C1)CCC[N@H+]2C)Cl)C1CC1)C(=O)O

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/h24H

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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FClHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-5.1048,1.2374,0;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;-1.9653,1.8942,0;-4.9322,.7681,0;-5.2774,1.7066,0;-5.574,1.0647,0;-3.375,1.3493,0;

Duplicates CHEMBL107510_p7;CHEMBL111132_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.sdf

Formula	C₂₁H₂₃ClFN₃O₃
MW	419.88
InChIKey	RWQCPNHXOFGTAQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
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	0.95
logP	3.5746
PSA	66.98
MR	118.427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.08277
PM7_Total_Energy_ev	-5061.93343
PM7_Electronic_Energy_ev	-42468.20153
PM7_Dipole_Debye	50.14486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.645
PM7_LUMO_Energy_ev	-2.318
PM7_COSMO_Area_square_ang	388.68
PM7_COSMO_Volue_cubic_ang	470.76
PM7_Electron_Affinity_ev	2.318
PM7_Ionization_Energy_ev	6.645
PM7_Energy_Gap_ev	4.327
PM7_Global_Hardness_ev	2.1635
PM7_Global_Softness_ev	0.46221400508435406
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.540875
PM7_Electrophilicity_ev	4.641516581927433
OPENEYE_Name	7-[(1~{R},4~{a}~{R},6~{S},7~{a}~{R})-1-methyl-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC4CCC[NH+](C4C3)C)Cl)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	Fc1cc2c(=O)c(cn(c2c(c1N1C[C@H]2[C@@H](C1)CCC[N@H+]2C)Cl)C1CC1)C(=O)O
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/h24H
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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FClHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-5.1048,1.2374,0;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;-1.9653,1.8942,0;-4.9322,.7681,0;-5.2774,1.7066,0;-5.574,1.0647,0;-3.375,1.3493,0;
Duplicates	CHEMBL107510_p7;CHEMBL111132_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107510_p7.sdf