CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04306 (4617)

Formula C₁₅H₁₄N₄S

MW 282.36

InChIKey UOJFGEAPSYQDIP-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.4162

PSA 103.12

MR 83.8778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.4611

PM7_Total_Energy_ev -2952.71707

PM7_Electronic_Energy_ev -20784.6469

PM7_Dipole_Debye 2.34113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 293.59

PM7_COSMO_Volue_cubic_ang 323.91

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 2.9957470087742624

OPENEYE_Name 5-(p-tolylsulfanyl)quinazoline-2,4-diamine

SMILES c1cc2c(c(c1)Sc3ccc(cc3)C)c(nc(n2)N)N

Canonical_SMILES Cc1ccc(cc1)Sc1cccc2c1c(N)nc(n2)N

InChI 1/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

AuxInfo 1/1/N:15,1,4,5,2,3,6,7,9,11,10,12,8,13,14,18,19,16,17,20/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;s8;;s9;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:0,1.0056,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;.8679,1.5135,0;;-1.5215,-1.8745,0;-.6545,-3.3773,0;1.7371,0,0;-2.3896,-3.3768,0;1.7358,1.0056,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2558,-3.8766,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-.4337,1.2543,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;.8679,2.0135,0;-.4326,-.2506,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-3.006,-4.3097,0;-3.5057,-3.4435,0;-3.6889,-4.1264,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB04306

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.sdf

Formula	C₁₅H₁₄N₄S
MW	282.36
InChIKey	UOJFGEAPSYQDIP-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.4162
PSA	103.12
MR	83.8778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.4611
PM7_Total_Energy_ev	-2952.71707
PM7_Electronic_Energy_ev	-20784.6469
PM7_Dipole_Debye	2.34113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	293.59
PM7_COSMO_Volue_cubic_ang	323.91
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	2.9957470087742624
OPENEYE_Name	5-(p-tolylsulfanyl)quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)Sc3ccc(cc3)C)c(nc(n2)N)N
Canonical_SMILES	Cc1ccc(cc1)Sc1cccc2c1c(N)nc(n2)N
InChI	1/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
AuxInfo	1/1/N:15,1,4,5,2,3,6,7,9,11,10,12,8,13,14,18,19,16,17,20/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;s8;;s9;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:0,1.0056,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;.8679,1.5135,0;;-1.5215,-1.8745,0;-.6545,-3.3773,0;1.7371,0,0;-2.3896,-3.3768,0;1.7358,1.0056,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2558,-3.8766,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-.4337,1.2543,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;.8679,2.0135,0;-.4326,-.2506,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-3.006,-4.3097,0;-3.5057,-3.4435,0;-3.6889,-4.1264,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB04306
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04306.sdf