CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02001 (2248)

Formula C₁₈H₁₉N₅OS

MW 353.44

InChIKey CZLWCJRHDBTCGQ-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 4.0094

PSA 115.59

MR 104.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.84964

PM7_Total_Energy_ev -3869.50204

PM7_Electronic_Energy_ev -29979.30989

PM7_Dipole_Debye 2.53789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 355.25

PM7_COSMO_Volue_cubic_ang 403.91

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.8583644882104404

OPENEYE_Name 5-(4-morpholinophenyl)sulfanylquinazoline-2,4-diamine

SMILES c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1

InChI 1/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

AuxInfo 1/1/N:1,2,5,3,4,6,7,15,16,17,18,10,11,9,12,8,13,14,22,23,19,20,21,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s8;;;;s15;s16;s9d14;d13s14;s10s15s16;s13;s14;s17s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s22;s22;s23;s23;/rC:0,1.0056,0;.8679,1.5135,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;;-1.5215,-1.8745,0;-.6545,-3.3773,0;1.7371,0,0;1.7358,1.0056,0;-2.3896,-3.3768,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2532,-4.8766,0;-4.1203,-3.3738,0;-4.1239,-5.3789,0;-4.9909,-3.8761,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2558,-3.8766,0;2.6037,-1.4989,0;4.3394,1.5082,0;-4.9972,-4.8812,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;-.4326,-.2506,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-2.761,-4.789,0;-3.0819,-5.3463,0;-4.4412,-2.9903,0;-3.798,-2.9915,0;-3.8019,-5.7614,0;-4.4439,-5.7631,0;-5.4837,-3.9608,0;-5.1609,-3.4058,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB02001

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.sdf

Formula	C₁₈H₁₉N₅OS
MW	353.44
InChIKey	CZLWCJRHDBTCGQ-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	4.0094
PSA	115.59
MR	104.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.84964
PM7_Total_Energy_ev	-3869.50204
PM7_Electronic_Energy_ev	-29979.30989
PM7_Dipole_Debye	2.53789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	355.25
PM7_COSMO_Volue_cubic_ang	403.91
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.8583644882104404
OPENEYE_Name	5-(4-morpholinophenyl)sulfanylquinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1
InChI	1/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
AuxInfo	1/1/N:1,2,5,3,4,6,7,15,16,17,18,10,11,9,12,8,13,14,22,23,19,20,21,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s8;;;;s15;s16;s9d14;d13s14;s10s15s16;s13;s14;s17s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s22;s22;s23;s23;/rC:0,1.0056,0;.8679,1.5135,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;;-1.5215,-1.8745,0;-.6545,-3.3773,0;1.7371,0,0;1.7358,1.0056,0;-2.3896,-3.3768,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2532,-4.8766,0;-4.1203,-3.3738,0;-4.1239,-5.3789,0;-4.9909,-3.8761,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2558,-3.8766,0;2.6037,-1.4989,0;4.3394,1.5082,0;-4.9972,-4.8812,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;-.4326,-.2506,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-2.761,-4.789,0;-3.0819,-5.3463,0;-4.4412,-2.9903,0;-3.798,-2.9915,0;-3.8019,-5.7614,0;-4.4439,-5.7631,0;-5.4837,-3.9608,0;-5.1609,-3.4058,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB02001
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02001.sdf