CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109196_s0_p7_t0 (9859)

Formula C₁₇H₁₇BrFN₃O₂

MW 394.24

InChIKey IBRBJBIYJLQCID-XOARAOEENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.4897

PSA 82.88

MR 103.988

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.26274

PM7_Total_Energy_ev -4136.99407

PM7_Electronic_Energy_ev -31625.34773

PM7_Dipole_Debye 25.49989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.008

PM7_LUMO_Energy_ev -8.017

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 390.47

PM7_Electron_Affinity_ev 8.017

PM7_Ionization_Energy_ev 14.008

PM7_Energy_Gap_ev 5.991

PM7_Global_Hardness_ev 2.9955

PM7_Global_Softness_ev 0.3338340844600234

PM7_Chemical_Potential_ev -11.0125

PM7_Electronigativity_ev 11.0125

PM7_Back_Donation_Energy_ev -0.748875

PM7_Electrophilicity_ev 20.242890377232516

OPENEYE_Name (5~{S})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-2,3,5,7,8,9-hexahydro-1~{H}-pyrido[3,4-b][1,7]naphthyridine-2,8-diium-6-one

SMILES c1cc(c(cc1C2C3=C(C[NH2+]CC3=O)N=C4C2=C(C[NH2+]C4)O)Br)F

Canonical_SMILES OC1=C2C(=NC3=C([C@H]2c2ccc(c(c2)Br)F)C(=O)C[NH2+]C3)C[NH2+]C1

InChI 1/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/p+2/fC17H17BrFN3O2/h20-21H/q+2

InChI_3D 1S/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/p+2/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,15,13,14,16,4,6,5,11,9,10,12,17,8,7,24,23,20,19,18,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCNN+N+OOFBrHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;s14s15;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s22;s19;s20;/rC:.4936,-1.6668,0;-.1527,-2.43,0;1.8209,-2.7844,0;1.4786,-1.8392,0;.1895,-3.3751,0;1.1781,-3.5571,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;4.3422,-.5013,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;4.3415,1.5149,0;;2.6038,-.4989,0;2.6012,1.5123,0;0,1.0056,0;5.2154,1.0084,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4568,-4.1382,0;1.5185,-4.4974,0;.3234,-1.1967,0;-.6448,-2.3416,0;2.3134,-2.8706,0;.5458,1.8958,0;1.19,1.8958,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;-.1701,-.4702,0;-.4925,.0864,0;2.9245,-.8825,0;-.4922,.9178,0;5.3869,1.4781,0;3.9079,-1.7509,0;-.1728,1.4748,0;5.7078,.9214,0;

Duplicates CHEMBL109196_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.sdf

Formula	C₁₇H₁₇BrFN₃O₂
MW	394.24
InChIKey	IBRBJBIYJLQCID-XOARAOEENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.4897
PSA	82.88
MR	103.988
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.26274
PM7_Total_Energy_ev	-4136.99407
PM7_Electronic_Energy_ev	-31625.34773
PM7_Dipole_Debye	25.49989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.008
PM7_LUMO_Energy_ev	-8.017
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	390.47
PM7_Electron_Affinity_ev	8.017
PM7_Ionization_Energy_ev	14.008
PM7_Energy_Gap_ev	5.991
PM7_Global_Hardness_ev	2.9955
PM7_Global_Softness_ev	0.3338340844600234
PM7_Chemical_Potential_ev	-11.0125
PM7_Electronigativity_ev	11.0125
PM7_Back_Donation_Energy_ev	-0.748875
PM7_Electrophilicity_ev	20.242890377232516
OPENEYE_Name	(5~{S})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-2,3,5,7,8,9-hexahydro-1~{H}-pyrido[3,4-b][1,7]naphthyridine-2,8-diium-6-one
SMILES	c1cc(c(cc1C2C3=C(C[NH2+]CC3=O)N=C4C2=C(C[NH2+]C4)O)Br)F
Canonical_SMILES	OC1=C2C(=NC3=C([C@H]2c2ccc(c(c2)Br)F)C(=O)C[NH2+]C3)C[NH2+]C1
InChI	1/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/p+2/fC17H17BrFN3O2/h20-21H/q+2
InChI_3D	1S/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/p+2/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,15,13,14,16,4,6,5,11,9,10,12,17,8,7,24,23,20,19,18,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCNN+N+OOFBrHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;s14s15;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s22;s19;s20;/rC:.4936,-1.6668,0;-.1527,-2.43,0;1.8209,-2.7844,0;1.4786,-1.8392,0;.1895,-3.3751,0;1.1781,-3.5571,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;4.3422,-.5013,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;4.3415,1.5149,0;;2.6038,-.4989,0;2.6012,1.5123,0;0,1.0056,0;5.2154,1.0084,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4568,-4.1382,0;1.5185,-4.4974,0;.3234,-1.1967,0;-.6448,-2.3416,0;2.3134,-2.8706,0;.5458,1.8958,0;1.19,1.8958,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;-.1701,-.4702,0;-.4925,.0864,0;2.9245,-.8825,0;-.4922,.9178,0;5.3869,1.4781,0;3.9079,-1.7509,0;-.1728,1.4748,0;5.7078,.9214,0;
Duplicates	CHEMBL109196_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p7_t0.sdf