CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02984 (3269)

Formula C₁₇H₁₇N₃O₂S

MW 327.4

InChIKey FUSDVOSGGMBSMK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.1855

PSA 81.57

MR 93.7867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.82424

PM7_Total_Energy_ev -3641.80396

PM7_Electronic_Energy_ev -26738.16266

PM7_Dipole_Debye 4.69516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 342.28

PM7_COSMO_Volue_cubic_ang 381.45

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 3.3532330604982206

OPENEYE_Name 6,7-dimethoxy-~{N}-(3-methylsulfanylphenyl)quinazolin-4-amine

SMILES c1cc(cc(c1)SC)Nc2c3cc(c(cc3ncn2)OC)OC

Canonical_SMILES COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC

InChI 1/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)/f/h20H

InChI_3D 1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

AuxInfo 1/1/N:15,16,17,1,2,3,6,4,5,7,10,13,8,9,11,12,14,18,19,20,21,22,23/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5s8;s2d6;s4;s5d11;d3s6;s8;;;;d7s9;s7d14;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:4.3349,-3.5028,0;3.4711,-2.999,0;5.2062,-3.0016,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2137,-1.9965,0;2.6038,-.4989,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.082,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0805,-1.4978,0;4.3334,-4.0028,0;3.0377,-3.2483,0;5.6381,-3.2535,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;5.582,-.497,0;6.582,-.4985,0;6.0828,.0022,0;2.1707,-1.7489,0;

Duplicates DB02984

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.sdf

Formula	C₁₇H₁₇N₃O₂S
MW	327.4
InChIKey	FUSDVOSGGMBSMK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.1855
PSA	81.57
MR	93.7867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.82424
PM7_Total_Energy_ev	-3641.80396
PM7_Electronic_Energy_ev	-26738.16266
PM7_Dipole_Debye	4.69516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	342.28
PM7_COSMO_Volue_cubic_ang	381.45
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	3.3532330604982206
OPENEYE_Name	6,7-dimethoxy-~{N}-(3-methylsulfanylphenyl)quinazolin-4-amine
SMILES	c1cc(cc(c1)SC)Nc2c3cc(c(cc3ncn2)OC)OC
Canonical_SMILES	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC
InChI	1/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
AuxInfo	1/1/N:15,16,17,1,2,3,6,4,5,7,10,13,8,9,11,12,14,18,19,20,21,22,23/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5s8;s2d6;s4;s5d11;d3s6;s8;;;;d7s9;s7d14;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:4.3349,-3.5028,0;3.4711,-2.999,0;5.2062,-3.0016,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2137,-1.9965,0;2.6038,-.4989,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.082,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0805,-1.4978,0;4.3334,-4.0028,0;3.0377,-3.2483,0;5.6381,-3.2535,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;5.582,-.497,0;6.582,-.4985,0;6.0828,.0022,0;2.1707,-1.7489,0;
Duplicates	DB02984
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02984.sdf