CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111923_s0_p0_t0 (13026)

Formula C₁₈H₂₄FN₅O₂

MW 361.42

InChIKey WHQGCSCWTZJNSU-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.944

PSA 104.37

MR 101.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.16451

PM7_Total_Energy_ev -4522.08264

PM7_Electronic_Energy_ev -34704.39545

PM7_Dipole_Debye 3.10647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 380.63

PM7_COSMO_Volue_cubic_ang 425.96

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 3.1307963970969412

OPENEYE_Name 7-[(3~{S})-3-aminopyrrolidin-1-yl]-6-fluoro-4-hydroxy-~{N}-isopentyl-1,8-naphthyridine-3-carboxamide

SMILES c1c2c(c(cnc2nc(c1F)N3CCC(C3)N)C(=O)NCCC(C)C)O

Canonical_SMILES CC(CCNC(=O)c1cnc2c(c1O)cc(c(n2)N1CC[C@@H](C1)N)F)C

InChI 1/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/f/h21,25H

InChI_3D 1S/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/t11-/m0/s1

AuxInfo 1/1/N:14,15,16,10,17,11,1,2,12,18,13,3,4,6,5,7,8,9,26,22,23,19,20,21,25,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;;s10s12;;;;s16;s14s15s16;d2s7;d7s8;s8s11s12;s13;s9s17;d9;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s25;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.266,1.0868,0;4.4657,2.4951,0;5.4473,2.6942,0;-.7364,2.9989,0;-1.7379,3.9975,0;-1.735,1.9975,0;-1.7335,.9975,0;-1.7364,2.9975,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;7.0514,3.3937,0;-1.732,-.0025,0;-.8638,-1.5013,0;.8718,-1.4993,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;5.2968,3.171,0;-.7357,2.4989,0;-.7372,3.4989,0;-.2365,2.9997,0;-2.2379,3.9967,0;-1.2379,3.9982,0;-1.7386,4.4975,0;-1.235,1.9982,0;-2.235,1.9967,0;-1.2335,.9982,0;-2.2335,.9967,0;-2.2364,2.9967,0;7.1075,3.8906,0;7.4537,3.0967,0;-2.1647,-.2532,0;1.305,-1.7488,0;

Duplicates CHEMBL111923_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.sdf

Formula	C₁₈H₂₄FN₅O₂
MW	361.42
InChIKey	WHQGCSCWTZJNSU-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.944
PSA	104.37
MR	101.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.16451
PM7_Total_Energy_ev	-4522.08264
PM7_Electronic_Energy_ev	-34704.39545
PM7_Dipole_Debye	3.10647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	380.63
PM7_COSMO_Volue_cubic_ang	425.96
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	3.1307963970969412
OPENEYE_Name	7-[(3~{S})-3-aminopyrrolidin-1-yl]-6-fluoro-4-hydroxy-~{N}-isopentyl-1,8-naphthyridine-3-carboxamide
SMILES	c1c2c(c(cnc2nc(c1F)N3CCC(C3)N)C(=O)NCCC(C)C)O
Canonical_SMILES	CC(CCNC(=O)c1cnc2c(c1O)cc(c(n2)N1CC[C@@H](C1)N)F)C
InChI	1/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/f/h21,25H
InChI_3D	1S/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/t11-/m0/s1
AuxInfo	1/1/N:14,15,16,10,17,11,1,2,12,18,13,3,4,6,5,7,8,9,26,22,23,19,20,21,25,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;;s10s12;;;;s16;s14s15s16;d2s7;d7s8;s8s11s12;s13;s9s17;d9;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s25;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.266,1.0868,0;4.4657,2.4951,0;5.4473,2.6942,0;-.7364,2.9989,0;-1.7379,3.9975,0;-1.735,1.9975,0;-1.7335,.9975,0;-1.7364,2.9975,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;7.0514,3.3937,0;-1.732,-.0025,0;-.8638,-1.5013,0;.8718,-1.4993,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;5.2968,3.171,0;-.7357,2.4989,0;-.7372,3.4989,0;-.2365,2.9997,0;-2.2379,3.9967,0;-1.2379,3.9982,0;-1.7386,4.4975,0;-1.235,1.9982,0;-2.235,1.9967,0;-1.2335,.9982,0;-2.2335,.9967,0;-2.2364,2.9967,0;7.1075,3.8906,0;7.4537,3.0967,0;-2.1647,-.2532,0;1.305,-1.7488,0;
Duplicates	CHEMBL111923_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t0.sdf