CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16304 (12991)

Formula C₁₉H₂₃N₃O₃S

MW 373.47

InChIKey PXJBHEHFVQVDDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.3305

PSA 81.93

MR 103.907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.00509

PM7_Total_Energy_ev -4264.50845

PM7_Electronic_Energy_ev -34072.91907

PM7_Dipole_Debye 6.35006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 379.83

PM7_COSMO_Volue_cubic_ang 424.4

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.0840171864847306

OPENEYE_Name 9-[4-(cyclohexoxy)phenyl]-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

SMILES c1cc(ccc1C2=NC(=CN3C2=NS(=O)(=O)CC3)C)OC4CCCCC4

Canonical_SMILES Cc1cn2CCS(=O)(=O)N=c2c(n1)c1ccc(cc1)OC1CCCCC1

InChI 1/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

InChI_3D 1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

AuxInfo 1/0/N:19,11,12,13,14,15,1,2,3,4,16,17,7,9,5,18,6,8,10,20,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s8;;s11;s11;s12;s13;;s16;s14s15;s9;d8s9;d10;s7s10s16;;;s6s18;s17s21d23d24;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:0,3.011,0;1.735,3.0116,0;-.0004,4.0162,0;1.7346,4.0168,0;.8676,2.5138,0;.8669,4.5242,0;.868,-.4978,0;.868,1.5138,0;;1.7374,1.0057,0;-1.3338,8.2889,0;-.3487,8.1165,0;-1.9801,7.5258,0;-.0065,7.1714,0;-1.6378,6.5806,0;2.6026,-.5032,0;3.4761,-.0036,0;-.6493,6.3987,0;-1.5143,-.8772,0;0,1.0057,0;2.6052,1.5109,0;1.736,-.0012,0;3.8219,1.9422,0;4.4619,.8278,0;.8666,5.5242,0;3.4774,1.0034,0;-.4326,2.7602,0;2.1677,2.7611,0;-.4342,4.2648,0;2.1683,4.2657,0;.8677,-.9978,0;-1.7662,8.5401,0;-1.1625,8.7587,0;-.3489,8.6165,0;.1437,8.2031,0;-2.4137,7.2769,0;-2.3001,7.9099,0;.4265,7.4216,0;.3158,6.7891,0;-1.6406,6.0807,0;-2.1305,6.4956,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.822,5.9294,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;

Duplicates DB16304

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.sdf

Formula	C₁₉H₂₃N₃O₃S
MW	373.47
InChIKey	PXJBHEHFVQVDDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.3305
PSA	81.93
MR	103.907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.00509
PM7_Total_Energy_ev	-4264.50845
PM7_Electronic_Energy_ev	-34072.91907
PM7_Dipole_Debye	6.35006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	379.83
PM7_COSMO_Volue_cubic_ang	424.4
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.0840171864847306
OPENEYE_Name	9-[4-(cyclohexoxy)phenyl]-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide
SMILES	c1cc(ccc1C2=NC(=CN3C2=NS(=O)(=O)CC3)C)OC4CCCCC4
Canonical_SMILES	Cc1cn2CCS(=O)(=O)N=c2c(n1)c1ccc(cc1)OC1CCCCC1
InChI	1/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
InChI_3D	1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
AuxInfo	1/0/N:19,11,12,13,14,15,1,2,3,4,16,17,7,9,5,18,6,8,10,20,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s8;;s11;s11;s12;s13;;s16;s14s15;s9;d8s9;d10;s7s10s16;;;s6s18;s17s21d23d24;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:0,3.011,0;1.735,3.0116,0;-.0004,4.0162,0;1.7346,4.0168,0;.8676,2.5138,0;.8669,4.5242,0;.868,-.4978,0;.868,1.5138,0;;1.7374,1.0057,0;-1.3338,8.2889,0;-.3487,8.1165,0;-1.9801,7.5258,0;-.0065,7.1714,0;-1.6378,6.5806,0;2.6026,-.5032,0;3.4761,-.0036,0;-.6493,6.3987,0;-1.5143,-.8772,0;0,1.0057,0;2.6052,1.5109,0;1.736,-.0012,0;3.8219,1.9422,0;4.4619,.8278,0;.8666,5.5242,0;3.4774,1.0034,0;-.4326,2.7602,0;2.1677,2.7611,0;-.4342,4.2648,0;2.1683,4.2657,0;.8677,-.9978,0;-1.7662,8.5401,0;-1.1625,8.7587,0;-.3489,8.6165,0;.1437,8.2031,0;-2.4137,7.2769,0;-2.3001,7.9099,0;.4265,7.4216,0;.3158,6.7891,0;-1.6406,6.0807,0;-2.1305,6.4956,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.822,5.9294,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;
Duplicates	DB16304
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16304.sdf