CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197937 (2540843)

Formula C₁₄H₂₁N₃OS

MW 279.4

InChIKey GGDGKKHMKQQQBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 2.3698

PSA 67.03

MR 88.8064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.27827

PM7_Total_Energy_ev -3032.97616

PM7_Electronic_Energy_ev -22592.95335

PM7_Dipole_Debye 1.88741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.377

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 296.82

PM7_COSMO_Volue_cubic_ang 341.73

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 7.377

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -3.6175

PM7_Electronigativity_ev 3.6175

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 1.7404317395930309

OPENEYE_Name 4-morpholino-2-thiomorpholino-aniline

SMILES c1cc(c(cc1N2CCOCC2)N3CCSCC3)N

Canonical_SMILES Nc1ccc(cc1N1CCSCC1)N1CCOCC1

InChI 1/C14H21N3OS/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2

InChI_3D 1S/C14H21N3OS/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2

AuxInfo 1/0/N:1,2,7,8,9,10,11,12,13,14,3,4,6,5,17,15,16,18,19/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s8;s9;s10;s4s7s8;s5s9s10;s6;s11s12;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:0,-1.995,0;0,-3.0002,0;1.735,-1.995,0;.8675,-1.4975,0;1.735,-3.0002,0;.8675,-3.5079,0;;1.735,0,0;3.2532,-4.8708,0;4.1162,-3.3656,0;0,1.0052,0;1.735,1.0052,0;4.1252,-5.3708,0;4.9882,-3.8657,0;.8675,-.4975,0;3.2531,-3.8707,0;.8675,-4.5079,0;.8675,1.5129,0;4.9971,-4.8708,0;-.4326,-1.7444,0;-.4337,-3.2489,0;2.1677,-1.7444,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;2.7607,-4.7844,0;3.0831,-5.3409,0;4.4361,-2.9814,0;3.793,-2.9842,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.8042,-5.7541,0;4.4462,-5.7541,0;5.4812,-3.9491,0;5.1569,-3.395,0;.4345,-4.7579,0;1.3005,-4.7579,0;

Duplicates CHEMBL5197937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.sdf

Formula	C₁₄H₂₁N₃OS
MW	279.4
InChIKey	GGDGKKHMKQQQBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	2.3698
PSA	67.03
MR	88.8064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.27827
PM7_Total_Energy_ev	-3032.97616
PM7_Electronic_Energy_ev	-22592.95335
PM7_Dipole_Debye	1.88741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.377
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	296.82
PM7_COSMO_Volue_cubic_ang	341.73
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	7.377
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-3.6175
PM7_Electronigativity_ev	3.6175
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	1.7404317395930309
OPENEYE_Name	4-morpholino-2-thiomorpholino-aniline
SMILES	c1cc(c(cc1N2CCOCC2)N3CCSCC3)N
Canonical_SMILES	Nc1ccc(cc1N1CCSCC1)N1CCOCC1
InChI	1/C14H21N3OS/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2
InChI_3D	1S/C14H21N3OS/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2
AuxInfo	1/0/N:1,2,7,8,9,10,11,12,13,14,3,4,6,5,17,15,16,18,19/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s8;s9;s10;s4s7s8;s5s9s10;s6;s11s12;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:0,-1.995,0;0,-3.0002,0;1.735,-1.995,0;.8675,-1.4975,0;1.735,-3.0002,0;.8675,-3.5079,0;;1.735,0,0;3.2532,-4.8708,0;4.1162,-3.3656,0;0,1.0052,0;1.735,1.0052,0;4.1252,-5.3708,0;4.9882,-3.8657,0;.8675,-.4975,0;3.2531,-3.8707,0;.8675,-4.5079,0;.8675,1.5129,0;4.9971,-4.8708,0;-.4326,-1.7444,0;-.4337,-3.2489,0;2.1677,-1.7444,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;2.7607,-4.7844,0;3.0831,-5.3409,0;4.4361,-2.9814,0;3.793,-2.9842,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.8042,-5.7541,0;4.4462,-5.7541,0;5.4812,-3.9491,0;5.1569,-3.395,0;.4345,-4.7579,0;1.3005,-4.7579,0;
Duplicates	CHEMBL5197937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197937.sdf