CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191955_p7 (2534310)

Formula C₁₈H₁₂ClFN₅O₃

MW 400.78

InChIKey VUZVRYQHEQHYFA-KNICKJHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.22548

PSA 109.41

MR 102.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.97075

PM7_Total_Energy_ev -4912.74125

PM7_Electronic_Energy_ev -37407.98385

PM7_Dipole_Debye 4.60628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.822

PM7_LUMO_Energy_ev -5.887

PM7_COSMO_Area_square_ang 346.72

PM7_COSMO_Volue_cubic_ang 417.59

PM7_Electron_Affinity_ev 5.887

PM7_Ionization_Energy_ev 12.822

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -9.3545

PM7_Electronigativity_ev 9.3545

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 12.618121160778658

OPENEYE_Name 2-[[(7~{R})-7-(4-chloro-2,5-dioxo-pyrrol-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]oxy]-5-fluoro-benzonitrile

SMILES C(#N)c1cc(ccc1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)F

Canonical_SMILES N#Cc1cc(F)ccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/p+1/fC18H12ClFN5O3/h24-25H/q+1

InChI_3D 1S/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/p+1

AuxInfo 1/1/N:3,2,16,18,4,1,17,5,6,9,7,10,8,13,12,15,14,11,28,27,19,20,21,22,23,25,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNN+OOOFClHHHHHHHHHHHH/rB:;d2;;;s1s4;;s2d6;s3d4;d7;s7;;d12;s12;s13;s7;s10;s16;t1;d5s10;s5d11;s14s15;s12s17s18;d14;d15;s8s11;s9;s13;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.8706,-3.4966,0;-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.0014,-1.9975,0;-1.74,-3.0022,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,-3.9956,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.9872,4.7535,0;3.966,.9214,0;

Duplicates CHEMBL5191955_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.sdf

Formula	C₁₈H₁₂ClFN₅O₃
MW	400.78
InChIKey	VUZVRYQHEQHYFA-KNICKJHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.22548
PSA	109.41
MR	102.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.97075
PM7_Total_Energy_ev	-4912.74125
PM7_Electronic_Energy_ev	-37407.98385
PM7_Dipole_Debye	4.60628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.822
PM7_LUMO_Energy_ev	-5.887
PM7_COSMO_Area_square_ang	346.72
PM7_COSMO_Volue_cubic_ang	417.59
PM7_Electron_Affinity_ev	5.887
PM7_Ionization_Energy_ev	12.822
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-9.3545
PM7_Electronigativity_ev	9.3545
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	12.618121160778658
OPENEYE_Name	2-[[(7~{R})-7-(4-chloro-2,5-dioxo-pyrrol-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]oxy]-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)F
Canonical_SMILES	N#Cc1cc(F)ccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/p+1/fC18H12ClFN5O3/h24-25H/q+1
InChI_3D	1S/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/p+1
AuxInfo	1/1/N:3,2,16,18,4,1,17,5,6,9,7,10,8,13,12,15,14,11,28,27,19,20,21,22,23,25,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNN+OOOFClHHHHHHHHHHHH/rB:;d2;;;s1s4;;s2d6;s3d4;d7;s7;;d12;s12;s13;s7;s10;s16;t1;d5s10;s5d11;s14s15;s12s17s18;d14;d15;s8s11;s9;s13;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.8706,-3.4966,0;-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.0014,-1.9975,0;-1.74,-3.0022,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,-3.9956,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.9872,4.7535,0;3.966,.9214,0;
Duplicates	CHEMBL5191955_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p7.sdf