CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07261 (6669)

Formula C₂₁H₁₉N₅O₃S₂

MW 453.53

InChIKey NVKDOURNRJCKJE-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.4969

PSA 154.9

MR 123.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.54435

PM7_Total_Energy_ev -5005.11975

PM7_Electronic_Energy_ev -44101.83064

PM7_Dipole_Debye 8.44805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 396.61

PM7_COSMO_Volue_cubic_ang 501.41

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.3686761669953977

OPENEYE_Name ~{N}-[(3~{S})-1-[(1-amino-7-isoquinolyl)methyl]-2-oxo-pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

SMILES c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4ccc5ccnc(c5c4)N)nc1

Canonical_SMILES O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2

InChI 1/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/f/h22H2

InChI_3D 1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

AuxInfo 1/1/N:1,4,3,2,5,18,8,9,19,6,7,21,12,10,11,20,13,14,16,15,17,25,22,23,26,24,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d5;s2s5;s6d10;s3d6;s7;s4d13;s11;d7;;;s18;s17s18;s12;d8s13;s9d15;s17s19s21;s15;s20;d17;;;s14s16;s16s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s25;s25;s26;/rC:-5.4777,9.1217,0;.8707,-.4993,0;;-5.8916,8.2051,0;2.6039,-.5053,0;.8707,1.5185,0;-3.8835,6.5814,0;-4.4775,9.2274,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.2938,7.5012,0;-5.2952,7.3953,0;2.6125,1.5125,0;-4.6315,5.907,0;-1.8444,2.9982,0;-3.3218,2.3392,0;-2.6523,1.5942,0;-2.8223,3.2072,0;-.8675,1.5063,0;-3.8912,8.4166,0;3.4848,1.0014,0;-1.735,2.0038,0;2.6154,2.5125,0;-4.4214,3.9181,0;-1.1025,3.6687,0;-5.5209,4.8075,0;-3.532,5.0177,0;-5.5039,6.4101,0;-4.5264,4.9126,0;-5.7707,9.5269,0;.8712,-.9993,0;-.4326,-.2506,0;-6.3889,8.1525,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.3943,6.4778,0;-4.2737,9.684,0;3.9121,-.2597,0;-3.6564,1.9677,0;-3.7265,2.6328,0;-2.4022,1.1613,0;-3.0569,1.3004,0;-2.6676,3.6827,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.0492,2.7612,0;2.1831,2.7638,0;-4.8257,3.624,0;

Duplicates DB07261

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.sdf

Formula	C₂₁H₁₉N₅O₃S₂
MW	453.53
InChIKey	NVKDOURNRJCKJE-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.4969
PSA	154.9
MR	123.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.54435
PM7_Total_Energy_ev	-5005.11975
PM7_Electronic_Energy_ev	-44101.83064
PM7_Dipole_Debye	8.44805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	396.61
PM7_COSMO_Volue_cubic_ang	501.41
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.3686761669953977
OPENEYE_Name	~{N}-[(3~{S})-1-[(1-amino-7-isoquinolyl)methyl]-2-oxo-pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILES	c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4ccc5ccnc(c5c4)N)nc1
Canonical_SMILES	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2
InChI	1/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/f/h22H2
InChI_3D	1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
AuxInfo	1/1/N:1,4,3,2,5,18,8,9,19,6,7,21,12,10,11,20,13,14,16,15,17,25,22,23,26,24,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d5;s2s5;s6d10;s3d6;s7;s4d13;s11;d7;;;s18;s17s18;s12;d8s13;s9d15;s17s19s21;s15;s20;d17;;;s14s16;s16s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s25;s25;s26;/rC:-5.4777,9.1217,0;.8707,-.4993,0;;-5.8916,8.2051,0;2.6039,-.5053,0;.8707,1.5185,0;-3.8835,6.5814,0;-4.4775,9.2274,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.2938,7.5012,0;-5.2952,7.3953,0;2.6125,1.5125,0;-4.6315,5.907,0;-1.8444,2.9982,0;-3.3218,2.3392,0;-2.6523,1.5942,0;-2.8223,3.2072,0;-.8675,1.5063,0;-3.8912,8.4166,0;3.4848,1.0014,0;-1.735,2.0038,0;2.6154,2.5125,0;-4.4214,3.9181,0;-1.1025,3.6687,0;-5.5209,4.8075,0;-3.532,5.0177,0;-5.5039,6.4101,0;-4.5264,4.9126,0;-5.7707,9.5269,0;.8712,-.9993,0;-.4326,-.2506,0;-6.3889,8.1525,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.3943,6.4778,0;-4.2737,9.684,0;3.9121,-.2597,0;-3.6564,1.9677,0;-3.7265,2.6328,0;-2.4022,1.1613,0;-3.0569,1.3004,0;-2.6676,3.6827,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.0492,2.7612,0;2.1831,2.7638,0;-4.8257,3.624,0;
Duplicates	DB07261
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07261.sdf