CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01689 (1922)

Formula C₁₉H₂₂N₂O₅S

MW 390.45

InChIKey CJKKMQCZOLCXAM-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 3.7006

PSA 120.95

MR 102.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.03209

PM7_Total_Energy_ev -4657.42739

PM7_Electronic_Energy_ev -36476.3049

PM7_Dipole_Debye 6.00718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 389.17

PM7_COSMO_Volue_cubic_ang 451.56

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.684743020375999

OPENEYE_Name 2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid

SMILES c1ccc(c(c1)C)CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C

Canonical_SMILES O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O

InChI 1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,18,19,7,9,10,8,11,13,14,12,21,20,22,23,26,24,25,27/E:(2,3)(8,9)(13,14)(23,24)(25,26)/F:15,16,17,1,2,3,4,5,6,18,19,7,9,10,8,11,13,14,12,21,20,22,26,23,24,25,27/E:(2,3)(8,9)(13,14)(25,26)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;;;s7;s9;s10;s8s13;s14;s11s13;s19;d13;d14;;;s14;s12s21d24d25;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.3787,3.3854,0;-3.2462,4.8879,0;.8675,1.5027,0;0,2.0104,0;-3.2492,2.8828,0;-4.1167,4.3853,0;-2.3816,4.3854,0;-4.1226,3.3802,0;0,4.7604,0;-8.2362,3.0052,0;2.3856,2.3732,0;-3.2462,1.8828,0;-4.9812,4.8879,0;0,3.7604,0;-7.3702,2.5052,0;-.866,5.2604,0;-6.5042,2.0052,0;.866,5.2604,0;-8.2362,4.0052,0;-5.1382,1.6392,0;-6.1382,3.3712,0;-9.1023,2.5052,0;-5.6382,2.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9453,3.136,0;-3.2454,5.3879,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.7462,1.8843,0;-3.7462,1.8813,0;-3.2448,1.3828,0;-5.2325,4.4556,0;-4.73,5.3202,0;-5.4135,5.1392,0;.5,3.7604,0;-.5,3.7604,0;-7.1202,2.9382,0;-7.6202,2.0722,0;-.866,5.7604,0;-6.5042,1.5052,0;-9.5353,2.7552,0;

Duplicates DB01689

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.sdf

Formula	C₁₉H₂₂N₂O₅S
MW	390.45
InChIKey	CJKKMQCZOLCXAM-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	3.7006
PSA	120.95
MR	102.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.03209
PM7_Total_Energy_ev	-4657.42739
PM7_Electronic_Energy_ev	-36476.3049
PM7_Dipole_Debye	6.00718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	389.17
PM7_COSMO_Volue_cubic_ang	451.56
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.684743020375999
OPENEYE_Name	2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid
SMILES	c1ccc(c(c1)C)CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
Canonical_SMILES	O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O
InChI	1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,18,19,7,9,10,8,11,13,14,12,21,20,22,23,26,24,25,27/E:(2,3)(8,9)(13,14)(23,24)(25,26)/F:15,16,17,1,2,3,4,5,6,18,19,7,9,10,8,11,13,14,12,21,20,22,26,23,24,25,27/E:(2,3)(8,9)(13,14)(25,26)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;;;s7;s9;s10;s8s13;s14;s11s13;s19;d13;d14;;;s14;s12s21d24d25;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.3787,3.3854,0;-3.2462,4.8879,0;.8675,1.5027,0;0,2.0104,0;-3.2492,2.8828,0;-4.1167,4.3853,0;-2.3816,4.3854,0;-4.1226,3.3802,0;0,4.7604,0;-8.2362,3.0052,0;2.3856,2.3732,0;-3.2462,1.8828,0;-4.9812,4.8879,0;0,3.7604,0;-7.3702,2.5052,0;-.866,5.2604,0;-6.5042,2.0052,0;.866,5.2604,0;-8.2362,4.0052,0;-5.1382,1.6392,0;-6.1382,3.3712,0;-9.1023,2.5052,0;-5.6382,2.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9453,3.136,0;-3.2454,5.3879,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.7462,1.8843,0;-3.7462,1.8813,0;-3.2448,1.3828,0;-5.2325,4.4556,0;-4.73,5.3202,0;-5.4135,5.1392,0;.5,3.7604,0;-.5,3.7604,0;-7.1202,2.9382,0;-7.6202,2.0722,0;-.866,5.7604,0;-6.5042,1.5052,0;-9.5353,2.7552,0;
Duplicates	DB01689
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01689.sdf