CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07175 (6563)

Formula C₁₈H₁₈N₄O₂S

MW 354.43

InChIKey CXQRKICWSCAUGW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.7939

PSA 92.36

MR 100.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.58865

PM7_Total_Energy_ev -3965.34358

PM7_Electronic_Energy_ev -29960.44258

PM7_Dipole_Debye 7.09218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 358.15

PM7_COSMO_Volue_cubic_ang 410.25

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.9073264250349116

OPENEYE_Name ~{N}-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc(cc1)c2cc(ncn2)Nc3ccc(c(c3)NS(=O)(=O)C)C

Canonical_SMILES Cc1ccc(cc1NS(=O)(=O)C)Nc1ncnc(c1)c1ccccc1

InChI 1/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,19,20,21,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s11;s9;s12;;d10s15;s10d16;s13s16;s14;;;s18s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s21;s22;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;2.5987,-3.5014,0;1.7349,-2.9976,0;2.6047,-1.4963,0;;1.7348,1.0051,0;-.8675,1.5026,0;3.47,-3.0001,0;1.7334,-1.9976,0;3.4774,-1.995,0;0,1.0051,0;.8674,-.4976,0;4.3338,-3.5039,0;4.9971,.8778,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;4.9942,-1.1222,0;3.9957,-.1207,0;5.9957,-.1236,0;4.9957,-.1222,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;2.5973,-4.0014,0;1.3015,-3.247,0;2.6039,-.9963,0;-.4327,-.2506,0;2.1685,1.2538,0;4.0819,-3.9358,0;4.5857,-3.072,0;4.7657,-3.7558,0;5.4971,.8771,0;4.4971,.8786,0;4.9978,1.3778,0;.4344,-1.7476,0;5.4269,-1.3728,0;

Duplicates DB07175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.sdf

Formula	C₁₈H₁₈N₄O₂S
MW	354.43
InChIKey	CXQRKICWSCAUGW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.7939
PSA	92.36
MR	100.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.58865
PM7_Total_Energy_ev	-3965.34358
PM7_Electronic_Energy_ev	-29960.44258
PM7_Dipole_Debye	7.09218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	358.15
PM7_COSMO_Volue_cubic_ang	410.25
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.9073264250349116
OPENEYE_Name	~{N}-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)c2cc(ncn2)Nc3ccc(c(c3)NS(=O)(=O)C)C
Canonical_SMILES	Cc1ccc(cc1NS(=O)(=O)C)Nc1ncnc(c1)c1ccccc1
InChI	1/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,19,20,21,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s11;s9;s12;;d10s15;s10d16;s13s16;s14;;;s18s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s21;s22;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;2.5987,-3.5014,0;1.7349,-2.9976,0;2.6047,-1.4963,0;;1.7348,1.0051,0;-.8675,1.5026,0;3.47,-3.0001,0;1.7334,-1.9976,0;3.4774,-1.995,0;0,1.0051,0;.8674,-.4976,0;4.3338,-3.5039,0;4.9971,.8778,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;4.9942,-1.1222,0;3.9957,-.1207,0;5.9957,-.1236,0;4.9957,-.1222,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;2.5973,-4.0014,0;1.3015,-3.247,0;2.6039,-.9963,0;-.4327,-.2506,0;2.1685,1.2538,0;4.0819,-3.9358,0;4.5857,-3.072,0;4.7657,-3.7558,0;5.4971,.8771,0;4.4971,.8786,0;4.9978,1.3778,0;.4344,-1.7476,0;5.4269,-1.3728,0;
Duplicates	DB07175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07175.sdf