CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08549 (8162)

Formula C₁₉H₂₁N₃O₆S

MW 419.45

InChIKey MFDBNNQUDZFSES-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 3.1934

PSA 133.42

MR 109.303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.75428

PM7_Total_Energy_ev -5124.61775

PM7_Electronic_Energy_ev -41142.17836

PM7_Dipole_Debye 5.75783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 411.99

PM7_COSMO_Volue_cubic_ang 470.43

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.692191472132246

OPENEYE_Name [(3~{S})-2-benzyloxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]sulfamic acid

SMILES c1ccc(cc1)COC(=O)N2Cc3cc(ccc3CC2C(=O)NC)NS(=O)(=O)O

Canonical_SMILES CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O

InChI 1/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/f/h20,25H

InChI_3D 1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,8,15,16,19,11,9,10,12,17,13,14,22,21,20,23,24,25,26,27,28,29/E:(3,4)(5,6)(25,26,27)/F:18,1,2,3,5,6,4,7,8,15,16,19,11,9,10,12,17,13,14,22,21,20,23,24,27,25,26,28,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;s9;s10;s13s15;;s11;s14s16s17;s12;s13s18;d13;d14;;;;s14s19;s21d25d26s27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s22;s27;/rC:7.8426,4.4834,0;7.8401,3.4834,0;6.9807,4.9905,0;.8707,-.4993,0;6.9669,2.9854,0;6.1075,4.4926,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.0962,3.4875,0;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3891,-2.7767,0;5.2275,2.9921,0;3.4848,1.0014,0;-1.5181,1.8794,0;5.0528,-1.835,0;3.4216,-2.4175,0;5.2168,.9922,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;4.3588,2.4968,0;-2.3827,1.3768,0;8.2769,4.7311,0;8.2722,3.2317,0;6.9841,5.4905,0;.8712,-.9993,0;6.9657,2.4854,0;5.6765,4.7462,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.86,-2.6086,0;4.9182,-2.9449,0;5.5573,-3.2476,0;5.4752,2.5578,0;4.9798,3.4265,0;-1.5196,2.3794,0;5.3765,-1.4539,0;-3.2457,.3743,0;

Duplicates DB08549

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.sdf

Formula	C₁₉H₂₁N₃O₆S
MW	419.45
InChIKey	MFDBNNQUDZFSES-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	3.1934
PSA	133.42
MR	109.303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.75428
PM7_Total_Energy_ev	-5124.61775
PM7_Electronic_Energy_ev	-41142.17836
PM7_Dipole_Debye	5.75783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	411.99
PM7_COSMO_Volue_cubic_ang	470.43
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.692191472132246
OPENEYE_Name	[(3~{S})-2-benzyloxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]sulfamic acid
SMILES	c1ccc(cc1)COC(=O)N2Cc3cc(ccc3CC2C(=O)NC)NS(=O)(=O)O
Canonical_SMILES	CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O
InChI	1/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/f/h20,25H
InChI_3D	1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,8,15,16,19,11,9,10,12,17,13,14,22,21,20,23,24,25,26,27,28,29/E:(3,4)(5,6)(25,26,27)/F:18,1,2,3,5,6,4,7,8,15,16,19,11,9,10,12,17,13,14,22,21,20,23,24,27,25,26,28,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;s9;s10;s13s15;;s11;s14s16s17;s12;s13s18;d13;d14;;;;s14s19;s21d25d26s27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s22;s27;/rC:7.8426,4.4834,0;7.8401,3.4834,0;6.9807,4.9905,0;.8707,-.4993,0;6.9669,2.9854,0;6.1075,4.4926,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.0962,3.4875,0;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3891,-2.7767,0;5.2275,2.9921,0;3.4848,1.0014,0;-1.5181,1.8794,0;5.0528,-1.835,0;3.4216,-2.4175,0;5.2168,.9922,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;4.3588,2.4968,0;-2.3827,1.3768,0;8.2769,4.7311,0;8.2722,3.2317,0;6.9841,5.4905,0;.8712,-.9993,0;6.9657,2.4854,0;5.6765,4.7462,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.86,-2.6086,0;4.9182,-2.9449,0;5.5573,-3.2476,0;5.4752,2.5578,0;4.9798,3.4265,0;-1.5196,2.3794,0;5.3765,-1.4539,0;-3.2457,.3743,0;
Duplicates	DB08549
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08549.sdf