CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07253 (6658)

Formula C₁₈H₁₅ClN₄O₄S

MW 418.85

InChIKey QTFCKBFCXDAZIU-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.9762

PSA 110.82

MR 105.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.59697

PM7_Total_Energy_ev -4781.02644

PM7_Electronic_Energy_ev -39125.00677

PM7_Dipole_Debye 6.62345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 358.25

PM7_COSMO_Volue_cubic_ang 444.04

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.1148439458510904

OPENEYE_Name ~{N}4-(5-chloro-1,3-benzodioxol-4-yl)-~{N}2-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)S(=O)(=O)C)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4

Canonical_SMILES Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)C)OCO2

InChI 1/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H

InChI_3D 1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:18,1,2,4,5,3,6,8,7,17,9,13,14,11,15,10,12,16,28,19,22,21,20,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s2d7;;s3;s10d11;d4s7;s5d10;s6;;;;s8d16;d15s16;s10s15;s9s16;;;s11s17;s12s17;s13s18d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s21;s22;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.475,-3.0044,0;2.6111,4.5077,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;3.4838,4.0091,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;5.2173,5.0066,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;3.8518,5.3746,0;4.8493,3.6411,0;4.2183,-1.3252,0;2.8076,-.5097,0;4.3505,4.5078,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;3.9078,-3.2546,0;2.6103,5.0077,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;4.9679,5.4399,0;5.4667,4.5732,0;5.6506,5.2559,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB07253

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.sdf

Formula	C₁₈H₁₅ClN₄O₄S
MW	418.85
InChIKey	QTFCKBFCXDAZIU-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.9762
PSA	110.82
MR	105.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.59697
PM7_Total_Energy_ev	-4781.02644
PM7_Electronic_Energy_ev	-39125.00677
PM7_Dipole_Debye	6.62345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	358.25
PM7_COSMO_Volue_cubic_ang	444.04
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.1148439458510904
OPENEYE_Name	~{N}4-(5-chloro-1,3-benzodioxol-4-yl)-~{N}2-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)S(=O)(=O)C)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4
Canonical_SMILES	Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)C)OCO2
InChI	1/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H
InChI_3D	1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:18,1,2,4,5,3,6,8,7,17,9,13,14,11,15,10,12,16,28,19,22,21,20,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s2d7;;s3;s10d11;d4s7;s5d10;s6;;;;s8d16;d15s16;s10s15;s9s16;;;s11s17;s12s17;s13s18d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s21;s22;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.475,-3.0044,0;2.6111,4.5077,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;3.4838,4.0091,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;5.2173,5.0066,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;3.8518,5.3746,0;4.8493,3.6411,0;4.2183,-1.3252,0;2.8076,-.5097,0;4.3505,4.5078,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;3.9078,-3.2546,0;2.6103,5.0077,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;4.9679,5.4399,0;5.4667,4.5732,0;5.6506,5.2559,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB07253
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07253.sdf