CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07812_p7 (7301)

Formula C₂₀H₁₉N₄OS

MW 363.46

InChIKey TWYNGDRSMHRPSY-JDCMJBPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.3953

PSA 113.66

MR 105.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.12684

PM7_Total_Energy_ev -3922.63669

PM7_Electronic_Energy_ev -30635.75768

PM7_Dipole_Debye 16.11713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.916

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 376.96

PM7_COSMO_Volue_cubic_ang 418.53

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 10.916

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -7.409

PM7_Electronigativity_ev 7.409

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 7.826244796122042

OPENEYE_Name [(2~{S})-2-phenyl-2-[[5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]ethyl]ammonium

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4

Canonical_SMILES [NH3+]C[C@H](c1ccccc1)NC(=O)c1ccc(s1)c1ccnc2c1cc[nH]2

InChI 1/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/p+1/fC20H19N4OS/h21,23-24H/q+1

InChI_3D 1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/p+1/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,19,14,13,12,20,15,16,17,18,23,21,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d8;d9;s9;s8d12;d4s5;d6s13;d7;s12;s16;;s14s19;s10d17;s11s17;s19;s18s20;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s22;s23;s23;s24;s23;/rC:-.9141,7.7864,0;-1.0197,6.7919,0;-.0024,8.1974,0;-.2054,6.2026,0;.8119,7.6081,0;.0573,2.0932,0;.3663,3.0458,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;.7145,6.6077,0;.868,1.5079,0;1.3679,3.0486,0;1.736,-1.0071,0;1.9542,3.8587,0;2.7185,6.3917,0;2.1322,5.5816,0;.868,-1.5037,0;2.6938,-1.3184,0;3.3048,7.2018,0;1.5458,4.7715,0;2.9489,3.756,0;1.6791,2.0935,0;-1.3191,8.0795,0;-1.4764,6.5884,0;.0482,8.6949,0;-.2582,5.7054,0;1.2677,7.8136,0;-.418,1.9379,0;.0718,3.4498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.1235,6.0985,0;2.3134,6.6848,0;2.5372,5.2884,0;2.8483,-1.7939,0;3.7098,6.9086,0;2.8998,7.4949,0;1.0485,4.8229,0;3.598,7.6068,0;

Duplicates DB07812_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.sdf

Formula	C₂₀H₁₉N₄OS
MW	363.46
InChIKey	TWYNGDRSMHRPSY-JDCMJBPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.3953
PSA	113.66
MR	105.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.12684
PM7_Total_Energy_ev	-3922.63669
PM7_Electronic_Energy_ev	-30635.75768
PM7_Dipole_Debye	16.11713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.916
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	376.96
PM7_COSMO_Volue_cubic_ang	418.53
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	10.916
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-7.409
PM7_Electronigativity_ev	7.409
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	7.826244796122042
OPENEYE_Name	[(2~{S})-2-phenyl-2-[[5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
Canonical_SMILES	[NH3+]C[C@H](c1ccccc1)NC(=O)c1ccc(s1)c1ccnc2c1cc[nH]2
InChI	1/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/p+1/fC20H19N4OS/h21,23-24H/q+1
InChI_3D	1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/p+1/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,19,14,13,12,20,15,16,17,18,23,21,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d8;d9;s9;s8d12;d4s5;d6s13;d7;s12;s16;;s14s19;s10d17;s11s17;s19;s18s20;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s22;s23;s23;s24;s23;/rC:-.9141,7.7864,0;-1.0197,6.7919,0;-.0024,8.1974,0;-.2054,6.2026,0;.8119,7.6081,0;.0573,2.0932,0;.3663,3.0458,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;.7145,6.6077,0;.868,1.5079,0;1.3679,3.0486,0;1.736,-1.0071,0;1.9542,3.8587,0;2.7185,6.3917,0;2.1322,5.5816,0;.868,-1.5037,0;2.6938,-1.3184,0;3.3048,7.2018,0;1.5458,4.7715,0;2.9489,3.756,0;1.6791,2.0935,0;-1.3191,8.0795,0;-1.4764,6.5884,0;.0482,8.6949,0;-.2582,5.7054,0;1.2677,7.8136,0;-.418,1.9379,0;.0718,3.4498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.1235,6.0985,0;2.3134,6.6848,0;2.5372,5.2884,0;2.8483,-1.7939,0;3.7098,6.9086,0;2.8998,7.4949,0;1.0485,4.8229,0;3.598,7.6068,0;
Duplicates	DB07812_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p7.sdf