CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105127_p0 (5329)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey IVQFSHLKPMWIHO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.5145

PSA 74.05

MR 106.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.99484

PM7_Total_Energy_ev -4661.9291

PM7_Electronic_Energy_ev -37852.70695

PM7_Dipole_Debye 6.12107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 356.08

PM7_COSMO_Volue_cubic_ang 428.38

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 3.022749049429658

OPENEYE_Name 8-[(3~{a}~{S},5~{S},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCNC5C4)F)C(=O)O

Canonical_SMILES Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCN3)C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C20H22FN3O3/c1-10-17-13(11-2-3-11)6-14(20(26)27)19(25)24(17)8-15(21)18(10)23-7-12-4-5-22-16(12)9-23/h6,8,11-12,16,22H,2-5,7,9H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H22FN3O3/c1-10-17-13(11-2-3-11)6-14(20(26)27)19(25)24(17)8-15(21)18(10)23-7-12-4-5-22-16(12)9-23/h6,8,11-12,16,22H,2-5,7,9H2,1H3,(H,26,27)/t12-,16+/m0/s1

AuxInfo 1/1/N:20,11,12,13,14,1,15,2,16,5,17,18,4,3,8,19,6,7,9,10,27,21,23,22,24,25,26/E:(2,3)(26,27)/F:20,11,12,13,14,1,15,2,16,5,17,18,4,3,8,19,6,7,9,10,27,21,23,22,24,26,25/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;;;s4s11s12;s13s15;s16s18;s5;s14s19;s2s6s9;s7s15s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s26;/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;6.9172,1.0025,0;7.0297,2.002,0;5.2578,.0622,0;4.4583,1.4691,0;.8722,1.5011,0;5.9321,.8008,0;5.438,1.6703,0;2.6155,2.2425,0;6.1141,2.4176,0;1.7315,-1.0158,0;4.3469,.4752,0;.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;7.4172,.9988,0;6.9658,.5048,0;7.1877,2.4764,0;7.518,1.8944,0;5.6602,-.2344,0;5.0048,-.3691,0;3.9583,1.4725,0;4.4095,1.9667,0;1.3648,1.5865,0;5.4352,.8565,0;5.19,2.1044,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.0125,2.9071,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105127_p0;CHEMBL339388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	IVQFSHLKPMWIHO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.5145
PSA	74.05
MR	106.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.99484
PM7_Total_Energy_ev	-4661.9291
PM7_Electronic_Energy_ev	-37852.70695
PM7_Dipole_Debye	6.12107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	356.08
PM7_COSMO_Volue_cubic_ang	428.38
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	3.022749049429658
OPENEYE_Name	8-[(3~{a}~{S},5~{S},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-5-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCNC5C4)F)C(=O)O
Canonical_SMILES	Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCN3)C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C20H22FN3O3/c1-10-17-13(11-2-3-11)6-14(20(26)27)19(25)24(17)8-15(21)18(10)23-7-12-4-5-22-16(12)9-23/h6,8,11-12,16,22H,2-5,7,9H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H22FN3O3/c1-10-17-13(11-2-3-11)6-14(20(26)27)19(25)24(17)8-15(21)18(10)23-7-12-4-5-22-16(12)9-23/h6,8,11-12,16,22H,2-5,7,9H2,1H3,(H,26,27)/t12-,16+/m0/s1
AuxInfo	1/1/N:20,11,12,13,14,1,15,2,16,5,17,18,4,3,8,19,6,7,9,10,27,21,23,22,24,25,26/E:(2,3)(26,27)/F:20,11,12,13,14,1,15,2,16,5,17,18,4,3,8,19,6,7,9,10,27,21,23,22,24,26,25/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;;;s4s11s12;s13s15;s16s18;s5;s14s19;s2s6s9;s7s15s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s26;/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;6.9172,1.0025,0;7.0297,2.002,0;5.2578,.0622,0;4.4583,1.4691,0;.8722,1.5011,0;5.9321,.8008,0;5.438,1.6703,0;2.6155,2.2425,0;6.1141,2.4176,0;1.7315,-1.0158,0;4.3469,.4752,0;.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;7.4172,.9988,0;6.9658,.5048,0;7.1877,2.4764,0;7.518,1.8944,0;5.6602,-.2344,0;5.0048,-.3691,0;3.9583,1.4725,0;4.4095,1.9667,0;1.3648,1.5865,0;5.4352,.8565,0;5.19,2.1044,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.0125,2.9071,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105127_p0;CHEMBL339388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105127_p0.sdf