CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01958 (2201)

Formula C₁₈H₂₀N₄S

MW 324.44

InChIKey MNYDVPDMLAJJPB-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

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 4.18

logP 5.4053

PSA 103.12

MR 98.1818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.41388

PM7_Total_Energy_ev -3402.51232

PM7_Electronic_Energy_ev -26472.76652

PM7_Dipole_Debye 2.56317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 340.97

PM7_COSMO_Volue_cubic_ang 388.74

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.9700008305647843

OPENEYE_Name 5-(4-~{tert}-butylphenyl)sulfanylquinazoline-2,4-diamine

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

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)C(C)(C)C

InChI 1/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)

AuxInfo 1/1/N:15,16,17,1,4,5,2,3,6,7,9,11,10,12,8,13,14,18,21,22,19,20,23/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;s8;;;;;s9s15s16s17;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;/rC:0,1.0056,0;-1.7428,-2.752,0;-.8758,-4.2549,0;.8679,1.5135,0;;-.8721,-2.2497,0;-.0051,-3.7525,0;1.7371,0,0;-1.7402,-3.7521,0;1.7358,1.0056,0;.0011,-2.7474,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.7563,-5.4928,0;-3.7558,-3.7604,0;-4.1222,-5.1263,0;-3.2561,-4.6266,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8673,-2.2477,0;-.4337,1.2543,0;-2.1761,-2.5025,0;-.8767,-4.7549,0;.8679,2.0135,0;-.4326,-.2506,0;-.8734,-1.7497,0;.4271,-4.004,0;-2.3232,-5.2429,0;-3.1894,-5.7426,0;-2.5065,-5.9258,0;-4.1889,-4.0102,0;-3.3227,-3.5105,0;-4.0056,-3.3273,0;-3.8724,-5.5594,0;-4.3721,-4.6932,0;-4.5553,-5.3761,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB01958

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.sdf

Formula	C₁₈H₂₀N₄S
MW	324.44
InChIKey	MNYDVPDMLAJJPB-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
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	4.18
logP	5.4053
PSA	103.12
MR	98.1818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.41388
PM7_Total_Energy_ev	-3402.51232
PM7_Electronic_Energy_ev	-26472.76652
PM7_Dipole_Debye	2.56317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	340.97
PM7_COSMO_Volue_cubic_ang	388.74
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.9700008305647843
OPENEYE_Name	5-(4-~{tert}-butylphenyl)sulfanylquinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)Sc3ccc(cc3)C(C)(C)C)c(nc(n2)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)C(C)(C)C
InChI	1/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
AuxInfo	1/1/N:15,16,17,1,4,5,2,3,6,7,9,11,10,12,8,13,14,18,21,22,19,20,23/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;s8;;;;;s9s15s16s17;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;/rC:0,1.0056,0;-1.7428,-2.752,0;-.8758,-4.2549,0;.8679,1.5135,0;;-.8721,-2.2497,0;-.0051,-3.7525,0;1.7371,0,0;-1.7402,-3.7521,0;1.7358,1.0056,0;.0011,-2.7474,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.7563,-5.4928,0;-3.7558,-3.7604,0;-4.1222,-5.1263,0;-3.2561,-4.6266,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8673,-2.2477,0;-.4337,1.2543,0;-2.1761,-2.5025,0;-.8767,-4.7549,0;.8679,2.0135,0;-.4326,-.2506,0;-.8734,-1.7497,0;.4271,-4.004,0;-2.3232,-5.2429,0;-3.1894,-5.7426,0;-2.5065,-5.9258,0;-4.1889,-4.0102,0;-3.3227,-3.5105,0;-4.0056,-3.3273,0;-3.8724,-5.5594,0;-4.3721,-4.6932,0;-4.5553,-5.3761,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB01958
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01958.sdf