CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07747_p7 (7228)

Formula C₁₆H₁₈ClN₂O₃S

MW 353.84

InChIKey YTBGBMPLINFTBQ-QZAPAMOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.8442

PSA 91.39

MR 94.8389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.66394

PM7_Total_Energy_ev -3903.05299

PM7_Electronic_Energy_ev -29315.47419

PM7_Dipole_Debye 18.89479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.698

PM7_LUMO_Energy_ev -4.165

PM7_COSMO_Area_square_ang 329.41

PM7_COSMO_Volue_cubic_ang 392.98

PM7_Electron_Affinity_ev 4.165

PM7_Ionization_Energy_ev 11.698

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.9315

PM7_Electronigativity_ev 7.9315

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 8.351080877472455

OPENEYE_Name (3~{R})-~{N}-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide

SMILES c1cc(cc2c1CC([NH2+]C2)CO)S(=O)(=O)Nc3ccc(cc3)Cl

Canonical_SMILES OC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl

InChI 1/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/p+1/fC16H18ClN2O3S/h18H/q+1

InChI_3D 1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,5,6,2,3,4,13,7,14,16,8,9,12,10,15,11,23,17,18,21,19,20,22/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCCCCCCCN+NOOOSClHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s8;s9;s13;s15;s14s15;s10;;;s16;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s18;s21;s17;/rC:.8707,-.4993,0;-2.6092,4.2487,0;-.8742,4.2538,0;;-2.6121,5.2539,0;-.8771,5.259,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-1.7402,3.7538,0;0,1.0089,0;-1.7461,5.7642,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-.8675,1.5063,0;-1.7491,6.7641,0;.8712,-.9993,0;-3.0411,3.9968,0;-.4408,4.0045,0;-.4326,-.2506,0;-3.0466,5.5013,0;-.4441,5.509,0;.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;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;-2.1673,1.7525,0;6.3646,.9252,0;3.9768,.9121,0;

Duplicates DB07747_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.sdf

Formula	C₁₆H₁₈ClN₂O₃S
MW	353.84
InChIKey	YTBGBMPLINFTBQ-QZAPAMOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.8442
PSA	91.39
MR	94.8389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.66394
PM7_Total_Energy_ev	-3903.05299
PM7_Electronic_Energy_ev	-29315.47419
PM7_Dipole_Debye	18.89479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.698
PM7_LUMO_Energy_ev	-4.165
PM7_COSMO_Area_square_ang	329.41
PM7_COSMO_Volue_cubic_ang	392.98
PM7_Electron_Affinity_ev	4.165
PM7_Ionization_Energy_ev	11.698
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.9315
PM7_Electronigativity_ev	7.9315
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	8.351080877472455
OPENEYE_Name	(3~{R})-~{N}-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide
SMILES	c1cc(cc2c1CC([NH2+]C2)CO)S(=O)(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	OC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl
InChI	1/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/p+1/fC16H18ClN2O3S/h18H/q+1
InChI_3D	1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,5,6,2,3,4,13,7,14,16,8,9,12,10,15,11,23,17,18,21,19,20,22/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCCCCCCCN+NOOOSClHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s8;s9;s13;s15;s14s15;s10;;;s16;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s18;s21;s17;/rC:.8707,-.4993,0;-2.6092,4.2487,0;-.8742,4.2538,0;;-2.6121,5.2539,0;-.8771,5.259,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-1.7402,3.7538,0;0,1.0089,0;-1.7461,5.7642,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-.8675,1.5063,0;-1.7491,6.7641,0;.8712,-.9993,0;-3.0411,3.9968,0;-.4408,4.0045,0;-.4326,-.2506,0;-3.0466,5.5013,0;-.4441,5.509,0;.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;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;-2.1673,1.7525,0;6.3646,.9252,0;3.9768,.9121,0;
Duplicates	DB07747_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07747_p7.sdf