CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188824 (2530819)

Formula C₁₈H₁₈N₄O₄S₂

MW 418.48

InChIKey VXWTUAITMMICDY-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 3.3454

PSA 171.82

MR 106.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.36123

PM7_Total_Energy_ev -4733.5288

PM7_Electronic_Energy_ev -38988.23005

PM7_Dipole_Debye 10.28823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 365.7

PM7_COSMO_Volue_cubic_ang 456.23

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.7259929024081115

OPENEYE_Name 2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)N)CCc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H18N4O4S2/c19-16(23)11-27-18-21-15-4-2-1-3-14(15)17(24)22(18)10-9-12-5-7-13(8-6-12)28(20,25)26/h1-8H,9-11H2,(H2,19,23)(H2,20,25,26)/f/h19-20H2

InChI_3D 1S/C18H18N4O4S2/c19-16(23)11-27-18-21-15-4-2-1-3-14(15)17(24)22(18)10-9-12-5-7-13(8-6-12)28(20,25)26/h1-8H,9-11H2,(H2,19,23)(H2,20,25,26)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,16,18,17,10,12,9,11,15,13,14,21,22,19,20,24,23,25,26,27,28/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10;s15;s16;s11d14;s13s14s18;s15;;d13;d15;;;s14s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;5.2046,4.0084,0;9.5457,-3.5034,0;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;5.6377,3.7586,0;5.2045,4.5084,0;9.5457,-4.0034,0;9.9788,-3.2534,0;

Duplicates CHEMBL5188824

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.sdf

Formula	C₁₈H₁₈N₄O₄S₂
MW	418.48
InChIKey	VXWTUAITMMICDY-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	3.3454
PSA	171.82
MR	106.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.36123
PM7_Total_Energy_ev	-4733.5288
PM7_Electronic_Energy_ev	-38988.23005
PM7_Dipole_Debye	10.28823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	365.7
PM7_COSMO_Volue_cubic_ang	456.23
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.7259929024081115
OPENEYE_Name	2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)N)CCc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H18N4O4S2/c19-16(23)11-27-18-21-15-4-2-1-3-14(15)17(24)22(18)10-9-12-5-7-13(8-6-12)28(20,25)26/h1-8H,9-11H2,(H2,19,23)(H2,20,25,26)/f/h19-20H2
InChI_3D	1S/C18H18N4O4S2/c19-16(23)11-27-18-21-15-4-2-1-3-14(15)17(24)22(18)10-9-12-5-7-13(8-6-12)28(20,25)26/h1-8H,9-11H2,(H2,19,23)(H2,20,25,26)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,16,18,17,10,12,9,11,15,13,14,21,22,19,20,24,23,25,26,27,28/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10;s15;s16;s11d14;s13s14s18;s15;;d13;d15;;;s14s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;5.2046,4.0084,0;9.5457,-3.5034,0;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;5.6377,3.7586,0;5.2045,4.5084,0;9.5457,-4.0034,0;9.9788,-3.2534,0;
Duplicates	CHEMBL5188824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188824.sdf