CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195713 (2538445)

Formula C₁₈H₂₁N₃O₃S

MW 359.44

InChIKey WWRBRRKSNFUGAP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 4.2681

PSA 86.89

MR 106.112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.50241

PM7_Total_Energy_ev -4115.88248

PM7_Electronic_Energy_ev -32663.36533

PM7_Dipole_Debye 4.9929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 346.75

PM7_COSMO_Volue_cubic_ang 425.18

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.612843377564811

OPENEYE_Name ~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-3-phenyl-propane-1-sulfonamide

SMILES c1ccc(cc1)CCCS(=O)(=O)Nc2ccc3c(c2)CN(C(=O)N3)C

Canonical_SMILES O=C1Nc2ccc(cc2CN1C)NS(=O)(=O)CCCc1ccccc1

InChI 1/C18H21N3O3S/c1-21-13-15-12-16(9-10-17(15)19-18(21)22)20-25(23,24)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11,13H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H21N3O3S/c1-21-13-15-12-16(9-10-17(15)19-18(21)22)20-25(23,24)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11,13H2,1H3,(H,19,22)

AuxInfo 1/1/N:15,1,2,3,17,4,5,16,7,6,18,8,14,10,9,12,11,13,19,21,20,22,23,24,25/E:(3,4)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;;s10;s16;s17;s11s13;s13s14s15;s12;d13;;;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-1.504,-7.8876,0;-2.3722,-7.3914,0;-.6372,-7.3888,0;-2.3737,-6.3862,0;-.6387,-6.3836,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;-1.5069,-5.8772,0;1.7358,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.5084,-4.8772,0;-1.5099,-3.8772,0;-1.5113,-2.8772,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;4.3394,1.5082,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;-1.5128,-1.8772,0;-1.5033,-8.3876,0;-2.8045,-7.6426,0;-.2042,-7.6388,0;-2.8078,-6.1381,0;-.2053,-6.1343,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;-2.0084,-4.8779,0;-1.0084,-4.8765,0;-2.0099,-3.8779,0;-1.0099,-3.8765,0;-2.0113,-2.8779,0;-1.0113,-2.8765,0;2.5998,2.0123,0;-1.9476,-.6279,0;

Duplicates CHEMBL5195713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.sdf

Formula	C₁₈H₂₁N₃O₃S
MW	359.44
InChIKey	WWRBRRKSNFUGAP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	4.2681
PSA	86.89
MR	106.112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.50241
PM7_Total_Energy_ev	-4115.88248
PM7_Electronic_Energy_ev	-32663.36533
PM7_Dipole_Debye	4.9929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	346.75
PM7_COSMO_Volue_cubic_ang	425.18
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.612843377564811
OPENEYE_Name	~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-3-phenyl-propane-1-sulfonamide
SMILES	c1ccc(cc1)CCCS(=O)(=O)Nc2ccc3c(c2)CN(C(=O)N3)C
Canonical_SMILES	O=C1Nc2ccc(cc2CN1C)NS(=O)(=O)CCCc1ccccc1
InChI	1/C18H21N3O3S/c1-21-13-15-12-16(9-10-17(15)19-18(21)22)20-25(23,24)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11,13H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H21N3O3S/c1-21-13-15-12-16(9-10-17(15)19-18(21)22)20-25(23,24)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11,13H2,1H3,(H,19,22)
AuxInfo	1/1/N:15,1,2,3,17,4,5,16,7,6,18,8,14,10,9,12,11,13,19,21,20,22,23,24,25/E:(3,4)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;;s10;s16;s17;s11s13;s13s14s15;s12;d13;;;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-1.504,-7.8876,0;-2.3722,-7.3914,0;-.6372,-7.3888,0;-2.3737,-6.3862,0;-.6387,-6.3836,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;-1.5069,-5.8772,0;1.7358,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.5084,-4.8772,0;-1.5099,-3.8772,0;-1.5113,-2.8772,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;4.3394,1.5082,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;-1.5128,-1.8772,0;-1.5033,-8.3876,0;-2.8045,-7.6426,0;-.2042,-7.6388,0;-2.8078,-6.1381,0;-.2053,-6.1343,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;-2.0084,-4.8779,0;-1.0084,-4.8765,0;-2.0099,-3.8779,0;-1.0099,-3.8765,0;-2.0113,-2.8779,0;-1.0113,-2.8765,0;2.5998,2.0123,0;-1.9476,-.6279,0;
Duplicates	CHEMBL5195713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195713.sdf