CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07812_p0 (7300)

Formula C₂₀H₁₈N₄OS

MW 362.45

InChIKey TWYNGDRSMHRPSY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.8124

PSA 112.04

MR 104.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.97882

PM7_Total_Energy_ev -3915.05421

PM7_Electronic_Energy_ev -30271.12791

PM7_Dipole_Debye 5.24833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 375.9

PM7_COSMO_Volue_cubic_ang 423.88

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 3.4351542908530317

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

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

Canonical_SMILES NC[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)/f/h23-24H

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)/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:44cCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/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;/rC:-4.004,7.6123,0;-4.4151,6.7007,0;-3.0096,7.7179,0;-3.8257,5.8864,0;-2.4202,6.9036,0;1.6787,2.0932,0;1.3697,3.0458,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;-2.8253,5.9837,0;.868,1.5079,0;.3681,3.0486,0;1.736,-1.0071,0;-.2182,3.8587,0;-2.6093,3.9797,0;-1.7993,4.5661,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.4194,3.3934,0;-1.2129,3.756,0;.1902,4.7715,0;.0569,2.0935,0;-4.2972,8.0173,0;-4.9125,6.65,0;-2.8061,8.1746,0;-4.0313,5.4306,0;-1.923,6.9564,0;2.154,1.9379,0;1.6642,3.4498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;-2.9025,4.3848,0;-2.3162,3.5747,0;-1.3942,4.8592,0;2.8483,-1.7939,0;-3.8758,3.5976,0;-3.3681,2.8961,0;-1.4171,3.2996,0;

Duplicates DB07812_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.sdf

Formula	C₂₀H₁₈N₄OS
MW	362.45
InChIKey	TWYNGDRSMHRPSY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.8124
PSA	112.04
MR	104.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.97882
PM7_Total_Energy_ev	-3915.05421
PM7_Electronic_Energy_ev	-30271.12791
PM7_Dipole_Debye	5.24833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	375.9
PM7_COSMO_Volue_cubic_ang	423.88
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	3.4351542908530317
OPENEYE_Name	~{N}-[(1~{S})-2-amino-1-phenyl-ethyl]-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
Canonical_SMILES	NC[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)/f/h23-24H
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)/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:44cCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/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;/rC:-4.004,7.6123,0;-4.4151,6.7007,0;-3.0096,7.7179,0;-3.8257,5.8864,0;-2.4202,6.9036,0;1.6787,2.0932,0;1.3697,3.0458,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;-2.8253,5.9837,0;.868,1.5079,0;.3681,3.0486,0;1.736,-1.0071,0;-.2182,3.8587,0;-2.6093,3.9797,0;-1.7993,4.5661,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.4194,3.3934,0;-1.2129,3.756,0;.1902,4.7715,0;.0569,2.0935,0;-4.2972,8.0173,0;-4.9125,6.65,0;-2.8061,8.1746,0;-4.0313,5.4306,0;-1.923,6.9564,0;2.154,1.9379,0;1.6642,3.4498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;-2.9025,4.3848,0;-2.3162,3.5747,0;-1.3942,4.8592,0;2.8483,-1.7939,0;-3.8758,3.5976,0;-3.3681,2.8961,0;-1.4171,3.2996,0;
Duplicates	DB07812_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07812_p0.sdf