CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197938 (2540844)

Formula C₁₉H₁₈ClN₃O₅

MW 403.82

InChIKey KRRVADTZLFHWKS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0825

PSA 91.56

MR 106.82

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.88938

PM7_Total_Energy_ev -4878.68918

PM7_Electronic_Energy_ev -38995.43415

PM7_Dipole_Debye 4.01345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 383.5

PM7_COSMO_Volue_cubic_ang 445.85

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.913548585209003

OPENEYE_Name ~{N}-(5-chloro-2,4-dimethoxy-phenyl)-2-(3-methyl-2,4-dioxo-quinazolin-1-yl)acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)C

Canonical_SMILES COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1cccc2)Cl

InChI 1/C19H18ClN3O5/c1-22-18(25)11-6-4-5-7-14(11)23(19(22)26)10-17(24)21-13-8-12(20)15(27-2)9-16(13)28-3/h4-9H,10H2,1-3H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H18ClN3O5/c1-22-18(25)11-6-4-5-7-14(11)23(19(22)26)10-17(24)21-13-8-12(20)15(27-2)9-16(13)28-3/h4-9H,10H2,1-3H3,(H,21,24)

AuxInfo 1/1/N:16,18,17,1,2,3,4,5,6,19,7,12,9,8,11,10,15,13,14,28,22,21,20,25,23,24,27,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s6;s5d11;s7;;;;;;s15;s8s14s19;s13s14s16;s9s15;d13;d14;d15;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.332,2.5118,0;6.0628,3.5242,0;1.7371,0,0;1.7358,1.0056,0;4.3278,3.517,0;5.1932,4.0181,0;6.067,2.519,0;5.2016,2.0077,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;4.3408,-.4978,0;4.3178,6.2645,0;7.799,2.5314,0;2.5985,2.5123,0;2.6012,1.5123,0;3.4748,.0023,0;3.4604,4.0146,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.1859,5.7681,0;6.9365,2.0252,0;5.2058,1.0077,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.8993,2.2613,0;6.4944,3.7767,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.0697,5.8304,0;4.566,6.6985,0;3.8838,6.5127,0;7.5459,2.9626,0;8.0521,2.1001,0;8.2302,2.7844,0;2.0985,2.5109,0;3.0985,2.5137,0;3.4591,4.5146,0;

Duplicates CHEMBL5197938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.sdf

Formula	C₁₉H₁₈ClN₃O₅
MW	403.82
InChIKey	KRRVADTZLFHWKS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0825
PSA	91.56
MR	106.82
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.88938
PM7_Total_Energy_ev	-4878.68918
PM7_Electronic_Energy_ev	-38995.43415
PM7_Dipole_Debye	4.01345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	383.5
PM7_COSMO_Volue_cubic_ang	445.85
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.913548585209003
OPENEYE_Name	~{N}-(5-chloro-2,4-dimethoxy-phenyl)-2-(3-methyl-2,4-dioxo-quinazolin-1-yl)acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)C
Canonical_SMILES	COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1cccc2)Cl
InChI	1/C19H18ClN3O5/c1-22-18(25)11-6-4-5-7-14(11)23(19(22)26)10-17(24)21-13-8-12(20)15(27-2)9-16(13)28-3/h4-9H,10H2,1-3H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H18ClN3O5/c1-22-18(25)11-6-4-5-7-14(11)23(19(22)26)10-17(24)21-13-8-12(20)15(27-2)9-16(13)28-3/h4-9H,10H2,1-3H3,(H,21,24)
AuxInfo	1/1/N:16,18,17,1,2,3,4,5,6,19,7,12,9,8,11,10,15,13,14,28,22,21,20,25,23,24,27,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s6;s5d11;s7;;;;;;s15;s8s14s19;s13s14s16;s9s15;d13;d14;d15;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.332,2.5118,0;6.0628,3.5242,0;1.7371,0,0;1.7358,1.0056,0;4.3278,3.517,0;5.1932,4.0181,0;6.067,2.519,0;5.2016,2.0077,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;4.3408,-.4978,0;4.3178,6.2645,0;7.799,2.5314,0;2.5985,2.5123,0;2.6012,1.5123,0;3.4748,.0023,0;3.4604,4.0146,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.1859,5.7681,0;6.9365,2.0252,0;5.2058,1.0077,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.8993,2.2613,0;6.4944,3.7767,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.0697,5.8304,0;4.566,6.6985,0;3.8838,6.5127,0;7.5459,2.9626,0;8.0521,2.1001,0;8.2302,2.7844,0;2.0985,2.5109,0;3.0985,2.5137,0;3.4591,4.5146,0;
Duplicates	CHEMBL5197938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197938.sdf