CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111576_s0_p0_t1 (12625)

Formula C₁₇H₁₃ClN₄O₂

MW 340.77

InChIKey UXNWIRHZMHGOCE-FGEGVHGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 4.7731

PSA 126.08

MR 94.7348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.0901

PM7_Total_Energy_ev -3863.43711

PM7_Electronic_Energy_ev -29033.70403

PM7_Dipole_Debye 9.56785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -2.008

PM7_COSMO_Area_square_ang 314.97

PM7_COSMO_Volue_cubic_ang 367.5

PM7_Electron_Affinity_ev 2.008

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 4.304865181711606

OPENEYE_Name 3-[4-chloro-1-(diaminomethyleneammonio)-7-isoquinolyl]benzoate

SMILES c1cc(cc(c1)C(=O)[O-])c2ccc3c(c2)c(ncc3Cl)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1ncc(c2c1cc(cc2)c1cccc(c1)C(=O)O)Cl)N

InChI 1/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)/f/h22H,19-20H2

InChI_3D 1S/C17H14ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8,22H,19-20H2,(H,23,24)

AuxInfo 1/1/N:1,3,5,4,2,7,6,8,12,11,13,9,10,14,15,16,17,24,19,20,18,21,22,23/E:(19,20)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s6d9;s4d6;s3d7s11;d5s7;d8s9;s10;s13;;s8d15;s17;s17;s15d17;s16;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;/rC:-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;.8707,1.5185,0;-.8719,2.5115,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-1.7417,3.0154,0;2.6039,-.5053,0;2.6125,1.5125,0;-1.7461,4.0154,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-2.6143,4.5116,0;-.8823,4.5192,0;2.5983,-1.5053,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;.8707,2.0185,0;-.4393,2.7622,0;3.9121,-.2597,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL111576_s0_p0_t1;CHEMBL111576_s0_p7_t0;CHEMBL111576_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.sdf

Formula	C₁₇H₁₃ClN₄O₂
MW	340.77
InChIKey	UXNWIRHZMHGOCE-FGEGVHGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	4.7731
PSA	126.08
MR	94.7348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.0901
PM7_Total_Energy_ev	-3863.43711
PM7_Electronic_Energy_ev	-29033.70403
PM7_Dipole_Debye	9.56785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-2.008
PM7_COSMO_Area_square_ang	314.97
PM7_COSMO_Volue_cubic_ang	367.5
PM7_Electron_Affinity_ev	2.008
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	4.304865181711606
OPENEYE_Name	3-[4-chloro-1-(diaminomethyleneammonio)-7-isoquinolyl]benzoate
SMILES	c1cc(cc(c1)C(=O)[O-])c2ccc3c(c2)c(ncc3Cl)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1ncc(c2c1cc(cc2)c1cccc(c1)C(=O)O)Cl)N
InChI	1/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)/f/h22H,19-20H2
InChI_3D	1S/C17H14ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8,22H,19-20H2,(H,23,24)
AuxInfo	1/1/N:1,3,5,4,2,7,6,8,12,11,13,9,10,14,15,16,17,24,19,20,18,21,22,23/E:(19,20)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s6d9;s4d6;s3d7s11;d5s7;d8s9;s10;s13;;s8d15;s17;s17;s15d17;s16;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;/rC:-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;.8707,1.5185,0;-.8719,2.5115,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-1.7417,3.0154,0;2.6039,-.5053,0;2.6125,1.5125,0;-1.7461,4.0154,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-2.6143,4.5116,0;-.8823,4.5192,0;2.5983,-1.5053,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;.8707,2.0185,0;-.4393,2.7622,0;3.9121,-.2597,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL111576_s0_p0_t1;CHEMBL111576_s0_p7_t0;CHEMBL111576_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111576_s0_p0_t1.sdf