CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14845 (12062)

Formula C₂₁H₂₃N₅O₃S

MW 425.5

InChIKey RIJLVEAXPNLDTC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.0669

PSA 105.05

MR 118.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.51042

PM7_Total_Energy_ev -4880.46367

PM7_Electronic_Energy_ev -40010.63907

PM7_Dipole_Debye 5.64542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 429.97

PM7_COSMO_Volue_cubic_ang 485.15

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 3.1776863309352517

OPENEYE_Name ~{N}-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c1cc(ccc1c2cccc3n2nc(n3)NC(=O)C4CC4)CN5CCS(=O)(=O)CC5

Canonical_SMILES O=C(C1CC1)Nc1nc2n(n1)c(ccc2)c1ccc(cc1)CN1CCS(=O)(=O)CC1

InChI 1/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/f/h23H

InChI_3D 1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

AuxInfo 1/1/N:10,11,9,3,4,1,2,14,15,16,17,18,19,21,6,5,20,12,7,13,8,22,26,23,25,24,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d9;s10;s5d11;;;s14;;;s16;s17;s13s14s15;s6;d7s8;d8;s7s12s23;s16s17s21;s8s13;d13;;;s18s19d28d29;s1;s2;s3;s4;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;/rC:1.7347,-3.0017,0;-.0003,-3.0007,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8674,-2.5037,0;.8663,-4.5141,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;5.9604,1.3491,0;6.7267,.7067,0;1.7324,-7.0121,0;-.0026,-7.0111,0;1.7318,-8.0173,0;-.0032,-8.0163,0;5.7857,.3626,0;.8657,-5.5141,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8652,-6.5141,0;4.2858,-.5035,0;4.2857,1.2285,0;1.5079,-9.2896,0;.2193,-9.2889,0;.864,-8.5245,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.1677,-4.2559,0;-.4348,-4.2544,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;1.9028,-6.542,0;2.2248,-7.0987,0;-.4951,-7.0972,0;-.1724,-6.5408,0;2.2241,-7.9298,0;1.9044,-8.4866,0;-.1763,-8.4854,0;-.4954,-7.9282,0;5.873,-.1298,0;1.3657,-5.5144,0;.3657,-5.5138,0;4.5358,-.9365,0;

Duplicates DB14845

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.sdf

Formula	C₂₁H₂₃N₅O₃S
MW	425.5
InChIKey	RIJLVEAXPNLDTC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.0669
PSA	105.05
MR	118.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.51042
PM7_Total_Energy_ev	-4880.46367
PM7_Electronic_Energy_ev	-40010.63907
PM7_Dipole_Debye	5.64542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	429.97
PM7_COSMO_Volue_cubic_ang	485.15
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	3.1776863309352517
OPENEYE_Name	~{N}-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c1cc(ccc1c2cccc3n2nc(n3)NC(=O)C4CC4)CN5CCS(=O)(=O)CC5
Canonical_SMILES	O=C(C1CC1)Nc1nc2n(n1)c(ccc2)c1ccc(cc1)CN1CCS(=O)(=O)CC1
InChI	1/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/f/h23H
InChI_3D	1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
AuxInfo	1/1/N:10,11,9,3,4,1,2,14,15,16,17,18,19,21,6,5,20,12,7,13,8,22,26,23,25,24,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d9;s10;s5d11;;;s14;;;s16;s17;s13s14s15;s6;d7s8;d8;s7s12s23;s16s17s21;s8s13;d13;;;s18s19d28d29;s1;s2;s3;s4;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;/rC:1.7347,-3.0017,0;-.0003,-3.0007,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8674,-2.5037,0;.8663,-4.5141,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;5.9604,1.3491,0;6.7267,.7067,0;1.7324,-7.0121,0;-.0026,-7.0111,0;1.7318,-8.0173,0;-.0032,-8.0163,0;5.7857,.3626,0;.8657,-5.5141,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.8652,-6.5141,0;4.2858,-.5035,0;4.2857,1.2285,0;1.5079,-9.2896,0;.2193,-9.2889,0;.864,-8.5245,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.1677,-4.2559,0;-.4348,-4.2544,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;1.9028,-6.542,0;2.2248,-7.0987,0;-.4951,-7.0972,0;-.1724,-6.5408,0;2.2241,-7.9298,0;1.9044,-8.4866,0;-.1763,-8.4854,0;-.4954,-7.9282,0;5.873,-.1298,0;1.3657,-5.5144,0;.3657,-5.5138,0;4.5358,-.9365,0;
Duplicates	DB14845
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14845.sdf