CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107109_p7 (7556)

Formula C₂₂H₂₆FN₃O₃

MW 399.47

InChIKey KHOPYWWNINHNHA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.2344

PSA 89.66

MR 113.737

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.57943

PM7_Total_Energy_ev -4958.51556

PM7_Electronic_Energy_ev -43081.47511

PM7_Dipole_Debye 44.6203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.788

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 382.83

PM7_COSMO_Volue_cubic_ang 467.79

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 6.788

PM7_Energy_Gap_ev 5.213

PM7_Global_Hardness_ev 2.6065

PM7_Global_Softness_ev 0.3836562440053712

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -0.651625

PM7_Electrophilicity_ev 3.354103635142912

OPENEYE_Name 8-[(3~{a}~{R},4~{S},7~{a}~{S})-4-azaniumyl-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCCC(C5C4)[NH3+])F)C(=O)[O-]

Canonical_SMILES [NH3+][C@H]1CCC[C@H]2[C@@H]1CN(C2)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C22H26FN3O3/c1-11-19-14(12-5-6-12)7-15(22(28)29)21(27)26(19)10-17(23)20(11)25-8-13-3-2-4-18(24)16(13)9-25/h7,10,12-13,16,18H,2-6,8-9,24H2,1H3,(H,28,29)/f/h24H

InChI_3D 1S/C22H26FN3O3/c1-11-19-14(12-5-6-12)7-15(22(28)29)21(27)26(19)10-17(23)20(11)25-8-13-3-2-4-18(24)16(13)9-25/h7,10,12-13,16,18H,2-6,8-9,24H2,1H3,(H,28,29)/p+1/t13-,16+,18+/m1/s1

AuxInfo 1/1/N:22,11,14,15,12,13,1,16,17,2,5,18,19,4,3,20,8,21,6,7,9,10,29,25,24,23,26,27,28/E:(5,6)(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;;s12;s11;s11;;;s4s12s13;s14s16;s17s19;s15s20;s5;s2s6s9;s7s16s17;s21;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s25;s25;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;7.4526,1.6606,0;-.1137,1.6794,0;.5316,2.4433,0;6.9488,.7901,0;6.9557,2.535,0;5.2641,.0594,0;4.4591,1.4761,0;.8722,1.5011,0;5.9432,.8029,0;5.4457,1.6786,0;5.955,2.5391,0;2.6155,2.2425,0;1.7315,-1.0158,0;4.3469,.4752,0;4.3158,3.1518,0;.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;7.8372,1.98,0;7.8346,1.338,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.4178,.6168,0;6.8576,.2985,0;6.8713,3.0279,0;7.4265,2.7033,0;5.6665,-.2373,0;5.0111,-.3719,0;3.9591,1.4795,0;4.4103,1.9737,0;1.3648,1.5865,0;6.1974,1.2335,0;5.2391,1.2232,0;6.045,3.031,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;4.4908,3.6201,0;4.1407,2.6834,0;3.8474,3.3268,0;

Duplicates CHEMBL107109_p7;CHEMBL107379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.sdf

Formula	C₂₂H₂₆FN₃O₃
MW	399.47
InChIKey	KHOPYWWNINHNHA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.2344
PSA	89.66
MR	113.737
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.57943
PM7_Total_Energy_ev	-4958.51556
PM7_Electronic_Energy_ev	-43081.47511
PM7_Dipole_Debye	44.6203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.788
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	382.83
PM7_COSMO_Volue_cubic_ang	467.79
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	6.788
PM7_Energy_Gap_ev	5.213
PM7_Global_Hardness_ev	2.6065
PM7_Global_Softness_ev	0.3836562440053712
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-0.651625
PM7_Electrophilicity_ev	3.354103635142912
OPENEYE_Name	8-[(3~{a}~{R},4~{S},7~{a}~{S})-4-azaniumyl-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCCC(C5C4)[NH3+])F)C(=O)[O-]
Canonical_SMILES	[NH3+][C@H]1CCC[C@H]2[C@@H]1CN(C2)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C22H26FN3O3/c1-11-19-14(12-5-6-12)7-15(22(28)29)21(27)26(19)10-17(23)20(11)25-8-13-3-2-4-18(24)16(13)9-25/h7,10,12-13,16,18H,2-6,8-9,24H2,1H3,(H,28,29)/f/h24H
InChI_3D	1S/C22H26FN3O3/c1-11-19-14(12-5-6-12)7-15(22(28)29)21(27)26(19)10-17(23)20(11)25-8-13-3-2-4-18(24)16(13)9-25/h7,10,12-13,16,18H,2-6,8-9,24H2,1H3,(H,28,29)/p+1/t13-,16+,18+/m1/s1
AuxInfo	1/1/N:22,11,14,15,12,13,1,16,17,2,5,18,19,4,3,20,8,21,6,7,9,10,29,25,24,23,26,27,28/E:(5,6)(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;;s12;s11;s11;;;s4s12s13;s14s16;s17s19;s15s20;s5;s2s6s9;s7s16s17;s21;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s25;s25;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;7.4526,1.6606,0;-.1137,1.6794,0;.5316,2.4433,0;6.9488,.7901,0;6.9557,2.535,0;5.2641,.0594,0;4.4591,1.4761,0;.8722,1.5011,0;5.9432,.8029,0;5.4457,1.6786,0;5.955,2.5391,0;2.6155,2.2425,0;1.7315,-1.0158,0;4.3469,.4752,0;4.3158,3.1518,0;.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;7.8372,1.98,0;7.8346,1.338,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.4178,.6168,0;6.8576,.2985,0;6.8713,3.0279,0;7.4265,2.7033,0;5.6665,-.2373,0;5.0111,-.3719,0;3.9591,1.4795,0;4.4103,1.9737,0;1.3648,1.5865,0;6.1974,1.2335,0;5.2391,1.2232,0;6.045,3.031,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;4.4908,3.6201,0;4.1407,2.6834,0;3.8474,3.3268,0;
Duplicates	CHEMBL107109_p7;CHEMBL107379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107109_p7.sdf