CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111923_s0_p7_t0 (13028)

Formula C₁₈H₂₅FN₅O₂

MW 362.43

InChIKey WHQGCSCWTZJNSU-NHSIPPJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.5269

PSA 105.99

MR 102.35

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.86319

PM7_Total_Energy_ev -4528.72657

PM7_Electronic_Energy_ev -35085.20421

PM7_Dipole_Debye 30.68264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -4.09

PM7_COSMO_Area_square_ang 382.45

PM7_COSMO_Volue_cubic_ang 428.12

PM7_Electron_Affinity_ev 4.09

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -7.791

PM7_Electronigativity_ev 7.791

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 8.200443258578762

OPENEYE_Name [(3~{S})-1-[3-fluoro-5-hydroxy-6-(isopentylcarbamoyl)-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]ammonium

SMILES c1c2c(c(cnc2nc(c1F)N3CCC(C3)[NH3+])C(=O)NCCC(C)C)O

Canonical_SMILES CC(CCNC(=O)c1cnc2c(c1O)cc(c(n2)N1CC[C@@H](C1)[NH3+])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)/p+1/fC18H25FN5O2/h20-21,25H/q+1

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)/p+1/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:51cCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.9206,4.3631,0;-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;5.9056,2.8941,0;-.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;4.4438,4.2126,0;5.3975,4.5136,0;-2.1647,-.2532,0;1.305,-1.7488,0;4.7702,4.8399,0;

Duplicates CHEMBL111923_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.sdf

Formula	C₁₈H₂₅FN₅O₂
MW	362.43
InChIKey	WHQGCSCWTZJNSU-NHSIPPJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.5269
PSA	105.99
MR	102.35
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.86319
PM7_Total_Energy_ev	-4528.72657
PM7_Electronic_Energy_ev	-35085.20421
PM7_Dipole_Debye	30.68264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-4.09
PM7_COSMO_Area_square_ang	382.45
PM7_COSMO_Volue_cubic_ang	428.12
PM7_Electron_Affinity_ev	4.09
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-7.791
PM7_Electronigativity_ev	7.791
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	8.200443258578762
OPENEYE_Name	[(3~{S})-1-[3-fluoro-5-hydroxy-6-(isopentylcarbamoyl)-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]ammonium
SMILES	c1c2c(c(cnc2nc(c1F)N3CCC(C3)[NH3+])C(=O)NCCC(C)C)O
Canonical_SMILES	CC(CCNC(=O)c1cnc2c(c1O)cc(c(n2)N1CC[C@@H](C1)[NH3+])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)/p+1/fC18H25FN5O2/h20-21,25H/q+1
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)/p+1/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:51cCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.9206,4.3631,0;-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;5.9056,2.8941,0;-.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;4.4438,4.2126,0;5.3975,4.5136,0;-2.1647,-.2532,0;1.305,-1.7488,0;4.7702,4.8399,0;
Duplicates	CHEMBL111923_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p7_t0.sdf