CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07431_p0 (6877)

Formula C₁₃H₁₅N₃O₂S

MW 277.34

InChIKey TXYKBKYDFZQOCB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 2.5596

PSA 104.62

MR 82.8693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.48785

PM7_Total_Energy_ev -3124.70442

PM7_Electronic_Energy_ev -21304.09664

PM7_Dipole_Debye 5.81323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.579

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 282.73

PM7_COSMO_Volue_cubic_ang 311.94

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 7.579

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -4.186

PM7_Electronigativity_ev 4.186

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 2.5821685823754787

OPENEYE_Name (3~{R})-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)CN

Canonical_SMILES COc1cc2c3NC[C@H](NC(=O)c3sc2cc1)CN

InChI 1/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1

AuxInfo 1/1/N:12,1,2,3,13,10,11,6,4,7,5,8,9,16,14,15,17,18,19/F:m/rA:34cCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;s11;s5s10;s9s11;s13;d9;s6s12;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;1,-1.7321,0;2.1136,6.4975,0;2.273,2.9491,0;1.2082,4.9278,0;2.0688,7.4965,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;1.6141,6.4751,0;2.6131,6.5199,0;2.6019,2.5726,0;1.0752,5.4098,0;1.625,7.7268,0;2.4901,7.7657,0;

Duplicates DB07431_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.sdf

Formula	C₁₃H₁₅N₃O₂S
MW	277.34
InChIKey	TXYKBKYDFZQOCB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	2.5596
PSA	104.62
MR	82.8693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.48785
PM7_Total_Energy_ev	-3124.70442
PM7_Electronic_Energy_ev	-21304.09664
PM7_Dipole_Debye	5.81323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.579
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	282.73
PM7_COSMO_Volue_cubic_ang	311.94
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	7.579
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-4.186
PM7_Electronigativity_ev	4.186
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	2.5821685823754787
OPENEYE_Name	(3~{R})-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)CN
Canonical_SMILES	COc1cc2c3NC[C@H](NC(=O)c3sc2cc1)CN
InChI	1/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
AuxInfo	1/1/N:12,1,2,3,13,10,11,6,4,7,5,8,9,16,14,15,17,18,19/F:m/rA:34cCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;s11;s5s10;s9s11;s13;d9;s6s12;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;1,-1.7321,0;2.1136,6.4975,0;2.273,2.9491,0;1.2082,4.9278,0;2.0688,7.4965,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;1.6141,6.4751,0;2.6131,6.5199,0;2.6019,2.5726,0;1.0752,5.4098,0;1.625,7.7268,0;2.4901,7.7657,0;
Duplicates	DB07431_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p0.sdf