CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07971 (7483)

Formula C₂₀H₁₅N₃O₂S

MW 361.42

InChIKey FQQVTDIBUYSVHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 5.0302

PSA 114.72

MR 106.333

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.43095

PM7_Total_Energy_ev -3984.41722

PM7_Electronic_Energy_ev -29363.0215

PM7_Dipole_Debye 7.01248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 364.91

PM7_COSMO_Volue_cubic_ang 407.28

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 3.1840307896287565

OPENEYE_Name 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindoline-1,3-dione

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)Sc4ccc(cc4)N)N

Canonical_SMILES Nc1ccc(cc1)Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N

InChI 1/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

InChI_3D 1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

AuxInfo 1/0/N:5,6,4,2,3,9,10,7,8,1,11,15,16,14,18,17,12,13,19,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;s1;s11d12;s2d3;s5d6;s4d11;s7d8;s9d10;s12;s13;s14s19s20;s15;s16;d19;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;/rC:.868,.5079,0;4.7834,-1.371,0;4.7832,.364,0;;10.054,-2.2457,0;8.5515,-3.1133,0;5.7886,-1.371,0;5.7884,.364,0;9.5514,-1.3752,0;8.0489,-2.2428,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;9.5516,-3.1103,0;0,-1.0058,0;6.2962,-.5034,0;8.5463,-1.3693,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;10.0516,-3.9763,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;8.0462,-.5033,0;.868,1.0079,0;4.5327,-1.8037,0;4.5326,.7966,0;-.4337,.2487,0;10.554,-2.2464,0;8.3022,-3.5467,0;6.0373,-1.8047,0;6.0371,.7978,0;9.8026,-.9429,0;7.5489,-2.2443,0;.8677,-2.0037,0;9.8016,-4.4093,0;10.5516,-3.9763,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates DB07971

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.sdf

Formula	C₂₀H₁₅N₃O₂S
MW	361.42
InChIKey	FQQVTDIBUYSVHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	5.0302
PSA	114.72
MR	106.333
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.43095
PM7_Total_Energy_ev	-3984.41722
PM7_Electronic_Energy_ev	-29363.0215
PM7_Dipole_Debye	7.01248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	364.91
PM7_COSMO_Volue_cubic_ang	407.28
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	3.1840307896287565
OPENEYE_Name	5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindoline-1,3-dione
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)Sc4ccc(cc4)N)N
Canonical_SMILES	Nc1ccc(cc1)Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
InChI	1/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
InChI_3D	1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
AuxInfo	1/0/N:5,6,4,2,3,9,10,7,8,1,11,15,16,14,18,17,12,13,19,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;s1;s11d12;s2d3;s5d6;s4d11;s7d8;s9d10;s12;s13;s14s19s20;s15;s16;d19;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;/rC:.868,.5079,0;4.7834,-1.371,0;4.7832,.364,0;;10.054,-2.2457,0;8.5515,-3.1133,0;5.7886,-1.371,0;5.7884,.364,0;9.5514,-1.3752,0;8.0489,-2.2428,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;9.5516,-3.1103,0;0,-1.0058,0;6.2962,-.5034,0;8.5463,-1.3693,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;10.0516,-3.9763,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;8.0462,-.5033,0;.868,1.0079,0;4.5327,-1.8037,0;4.5326,.7966,0;-.4337,.2487,0;10.554,-2.2464,0;8.3022,-3.5467,0;6.0373,-1.8047,0;6.0371,.7978,0;9.8026,-.9429,0;7.5489,-2.2443,0;.8677,-2.0037,0;9.8016,-4.4093,0;10.5516,-3.9763,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	DB07971
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07971.sdf