CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03944 (4239)

Formula C₂₂H₂₃N₃O₄S

MW 425.5

InChIKey IZLRMTJLQCLMKF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 3.6752

PSA 105.53

MR 128.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.54086

PM7_Total_Energy_ev -4927.98191

PM7_Electronic_Energy_ev -40590.17898

PM7_Dipole_Debye 8.75862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 422.39

PM7_COSMO_Volue_cubic_ang 478.71

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.9477918598660486

OPENEYE_Name (6~{R})-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2~{H}-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

SMILES c1cc2c(cc1C3=NNC(=O)SC3C)CCCN2C(=O)c4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C

InChI 1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

AuxInfo 1/1/N:20,21,22,17,16,1,2,3,4,18,5,6,19,9,7,8,10,11,12,13,15,14,23,24,25,27,26,28,29,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;;s8;s9;s16;s17;s13;s19;;;d13;s14s23;s10s15s18;d14;d15;s11s21;s12s22;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:0,1.0089,0;4.9988,2.8818,0;.8707,1.5185,0;5.8685,3.3755,0;.8707,-.4993,0;4.1379,4.3883,0;;4.1335,3.3831,0;1.7371,0,0;1.7414,1.0089,0;5.8729,4.3807,0;5.0076,4.8922,0;-.8653,-.5013,0;-2.6004,-1.5063,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7373,-.0012,0;-2.3793,.7655,0;7.6049,4.368,0;5.8802,6.3884,0;-.8653,-1.5013,0;-1.7284,-2.0063,0;2.6125,1.5125,0;-3.4635,-2.0114,0;1.7508,3.015,0;6.7425,4.8743,0;5.012,5.8922,0;-2.6093,-.5012,0;-.4338,1.2576,0;4.9966,2.3818,0;.8707,2.0185,0;6.3,3.123,0;.8712,-.9993,0;3.7052,4.6389,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.4163,.3821,0;-1.9959,1.0865,0;-2.7003,1.1488,0;-2.7626,.4445,0;7.3517,3.9369,0;7.858,4.7992,0;8.036,4.1149,0;6.1283,5.9543,0;5.6321,6.8225,0;6.3143,6.6365,0;-1.7262,-2.5063,0;

Duplicates DB03944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.sdf

Formula	C₂₂H₂₃N₃O₄S
MW	425.5
InChIKey	IZLRMTJLQCLMKF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	3.6752
PSA	105.53
MR	128.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.54086
PM7_Total_Energy_ev	-4927.98191
PM7_Electronic_Energy_ev	-40590.17898
PM7_Dipole_Debye	8.75862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	422.39
PM7_COSMO_Volue_cubic_ang	478.71
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.9477918598660486
OPENEYE_Name	(6~{R})-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2~{H}-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILES	c1cc2c(cc1C3=NNC(=O)SC3C)CCCN2C(=O)c4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C
InChI	1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
AuxInfo	1/1/N:20,21,22,17,16,1,2,3,4,18,5,6,19,9,7,8,10,11,12,13,15,14,23,24,25,27,26,28,29,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;;s8;s9;s16;s17;s13;s19;;;d13;s14s23;s10s15s18;d14;d15;s11s21;s12s22;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:0,1.0089,0;4.9988,2.8818,0;.8707,1.5185,0;5.8685,3.3755,0;.8707,-.4993,0;4.1379,4.3883,0;;4.1335,3.3831,0;1.7371,0,0;1.7414,1.0089,0;5.8729,4.3807,0;5.0076,4.8922,0;-.8653,-.5013,0;-2.6004,-1.5063,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7373,-.0012,0;-2.3793,.7655,0;7.6049,4.368,0;5.8802,6.3884,0;-.8653,-1.5013,0;-1.7284,-2.0063,0;2.6125,1.5125,0;-3.4635,-2.0114,0;1.7508,3.015,0;6.7425,4.8743,0;5.012,5.8922,0;-2.6093,-.5012,0;-.4338,1.2576,0;4.9966,2.3818,0;.8707,2.0185,0;6.3,3.123,0;.8712,-.9993,0;3.7052,4.6389,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.4163,.3821,0;-1.9959,1.0865,0;-2.7003,1.1488,0;-2.7626,.4445,0;7.3517,3.9369,0;7.858,4.7992,0;8.036,4.1149,0;6.1283,5.9543,0;5.6321,6.8225,0;6.3143,6.6365,0;-1.7262,-2.5063,0;
Duplicates	DB03944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03944.sdf