CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06887 (6213)

Formula C₁₆H₂₃N₃O₆S

MW 385.43

InChIKey PPSSYXOFPICMQD-ONDATJABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

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 0.13

logP 2.7917

PSA 133.42

MR 99.2752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.81316

PM7_Total_Energy_ev -4784.21109

PM7_Electronic_Energy_ev -37911.36714

PM7_Dipole_Debye 5.77821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 378.57

PM7_COSMO_Volue_cubic_ang 437.74

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.646842998426613

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

SMILES c1cc(cc2c1CC(N(C2)C(=O)OC(C)(C)C)C(=O)NC)NS(=O)(=O)O

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

InChI 1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/f/h17,22H

InChI_3D 1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,9,10,4,5,6,11,7,8,16,19,18,17,20,21,22,23,24,25,26/E:(1,2,3)(22,23,24)/F:12,13,14,15,1,2,3,9,10,4,5,6,11,7,8,16,19,18,17,20,21,24,22,23,25,26/E:(1,2,3)(23,24)/CRV:26.6/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s5;s7s9;;;;;s12s13s14;s8s10s11;s6;s7s15;d7;d8;;;;s8s16;s18d22d23s24;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s24;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.6057,2.3544,0;7.2324,.9904,0;6.2416,2.7277,0;4.7581,-1.546,0;6.737,1.8591,0;3.4848,1.0014,0;-1.5181,1.8794,0;5.105,-.6081,0;4.8131,1.0992,0;5.0103,2.8683,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;5.8683,1.3637,0;-2.3827,1.3768,0;.8712,-.9993,0;-.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;3.6487,-.4782,0;7.358,2.7888,0;7.8534,1.9201,0;8.04,2.6021,0;7.6667,1.2381,0;6.7981,.7427,0;7.4801,.556,0;5.8073,2.4801,0;6.676,2.9754,0;5.994,3.1621,0;5.2271,-1.7194,0;4.2892,-1.3726,0;4.5847,-2.015,0;-1.5196,2.3794,0;5.5979,-.5238,0;-3.2457,.3743,0;

Duplicates DB06887;DB07719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.sdf

Formula	C₁₆H₂₃N₃O₆S
MW	385.43
InChIKey	PPSSYXOFPICMQD-ONDATJABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
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	0.13
logP	2.7917
PSA	133.42
MR	99.2752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.81316
PM7_Total_Energy_ev	-4784.21109
PM7_Electronic_Energy_ev	-37911.36714
PM7_Dipole_Debye	5.77821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	378.57
PM7_COSMO_Volue_cubic_ang	437.74
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.646842998426613
OPENEYE_Name	[(3~{S})-2-~{tert}-butoxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]sulfamic acid
SMILES	c1cc(cc2c1CC(N(C2)C(=O)OC(C)(C)C)C(=O)NC)NS(=O)(=O)O
Canonical_SMILES	CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O
InChI	1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/f/h17,22H
InChI_3D	1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,9,10,4,5,6,11,7,8,16,19,18,17,20,21,22,23,24,25,26/E:(1,2,3)(22,23,24)/F:12,13,14,15,1,2,3,9,10,4,5,6,11,7,8,16,19,18,17,20,21,24,22,23,25,26/E:(1,2,3)(23,24)/CRV:26.6/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s5;s7s9;;;;;s12s13s14;s8s10s11;s6;s7s15;d7;d8;;;;s8s16;s18d22d23s24;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s24;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.6057,2.3544,0;7.2324,.9904,0;6.2416,2.7277,0;4.7581,-1.546,0;6.737,1.8591,0;3.4848,1.0014,0;-1.5181,1.8794,0;5.105,-.6081,0;4.8131,1.0992,0;5.0103,2.8683,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;5.8683,1.3637,0;-2.3827,1.3768,0;.8712,-.9993,0;-.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;3.6487,-.4782,0;7.358,2.7888,0;7.8534,1.9201,0;8.04,2.6021,0;7.6667,1.2381,0;6.7981,.7427,0;7.4801,.556,0;5.8073,2.4801,0;6.676,2.9754,0;5.994,3.1621,0;5.2271,-1.7194,0;4.2892,-1.3726,0;4.5847,-2.015,0;-1.5196,2.3794,0;5.5979,-.5238,0;-3.2457,.3743,0;
Duplicates	DB06887;DB07719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06887.sdf