CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12229_p0_t1 (9977)

Formula C₂₂H₂₄N₃O₃S

MW 410.51

InChIKey NXQGEDVQXVTCDA-OTOGXCMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.5431

PSA 84.87

MR 115.411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.52518

PM7_Total_Energy_ev -4638.2673

PM7_Electronic_Energy_ev -39573.16206

PM7_Dipole_Debye 32.0311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 413.34

PM7_COSMO_Volue_cubic_ang 483.8

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 6.462

PM7_Global_Hardness_ev 3.231

PM7_Global_Softness_ev 0.3095017022593624

PM7_Chemical_Potential_ev -7.508

PM7_Electronigativity_ev 7.508

PM7_Back_Donation_Energy_ev -0.80775

PM7_Electrophilicity_ev 8.723315382234603

OPENEYE_Name dimethyl-[3-[[3-(1-naphthylsulfonyl)-2~{H}-indazol-5-yl]oxy]propyl]ammonium

SMILES c1ccc2c(c1)cccc2S(=O)(=O)c3c4cc(ccc4n[nH]3)OCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCOc1ccc2c(c1)c([nH]n2)S(=O)(=O)c1cccc2c1cccc2)C

InChI 1/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/p+1/fC22H24N3O3S/h24-25H/q+1

InChI_3D 1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:18,19,1,2,3,20,4,6,5,9,8,7,21,22,10,11,15,12,13,14,16,17,23,24,25,26,27,28,29/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s10;s7s13;s8d10;d9s12;d13;;;;s20;s20;d14;s17s23;s18s19s21;;;s15s22;s16s17d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:1.5308,-5.1648,0;1.2227,-4.2075,0;4.8378,-4.0979,0;2.5095,-5.3727,0;1.8932,-3.4581,0;4.1623,-4.8418,0;.868,1.5137,0;0,1.0058,0;4.5284,-3.141,0;.868,-.4979,0;3.1844,-4.6325,0;2.875,-3.6756,0;1.736,-.0013,0;1.736,1.0058,0;;3.5435,-2.928,0;2.6938,-.3126,0;-4.831,.6272,0;-5.199,1.9927,0;-2.5988,.4964,0;-3.4655,.9951,0;-1.732,-.0024,0;2.6938,1.3168,0;3.2858,.5022,0;-4.3322,1.4939,0;2.0517,-1.5726,0;3.9538,-.9547,0;-.8653,-.5012,0;3.0028,-1.2637,0;1.1958,-5.5359,0;.7336,-4.1036,0;5.3266,-4.2032,0;2.6626,-5.8487,0;1.74,-2.9822,0;4.3154,-5.3178,0;.868,2.0137,0;-.4337,1.2545,0;4.8639,-2.7702,0;.8677,-.9979,0;-4.3976,.3778,0;-5.2644,.8766,0;-5.0804,.1938,0;-5.4483,1.5594,0;-4.9496,2.4261,0;-5.6323,2.2421,0;-2.3494,.9297,0;-2.8482,.063,0;-3.7149,.5618,0;-3.2161,1.4285,0;-1.4827,.4309,0;-1.9814,-.4358,0;3.7858,.5022,0;-4.0828,1.9273,0;

Duplicates DB12229_p0_t1;DB12229_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.sdf

Formula	C₂₂H₂₄N₃O₃S
MW	410.51
InChIKey	NXQGEDVQXVTCDA-OTOGXCMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.5431
PSA	84.87
MR	115.411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.52518
PM7_Total_Energy_ev	-4638.2673
PM7_Electronic_Energy_ev	-39573.16206
PM7_Dipole_Debye	32.0311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	413.34
PM7_COSMO_Volue_cubic_ang	483.8
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	6.462
PM7_Global_Hardness_ev	3.231
PM7_Global_Softness_ev	0.3095017022593624
PM7_Chemical_Potential_ev	-7.508
PM7_Electronigativity_ev	7.508
PM7_Back_Donation_Energy_ev	-0.80775
PM7_Electrophilicity_ev	8.723315382234603
OPENEYE_Name	dimethyl-[3-[[3-(1-naphthylsulfonyl)-2~{H}-indazol-5-yl]oxy]propyl]ammonium
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)c3c4cc(ccc4n[nH]3)OCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCOc1ccc2c(c1)c([nH]n2)S(=O)(=O)c1cccc2c1cccc2)C
InChI	1/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/p+1/fC22H24N3O3S/h24-25H/q+1
InChI_3D	1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:18,19,1,2,3,20,4,6,5,9,8,7,21,22,10,11,15,12,13,14,16,17,23,24,25,26,27,28,29/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s10;s7s13;s8d10;d9s12;d13;;;;s20;s20;d14;s17s23;s18s19s21;;;s15s22;s16s17d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:1.5308,-5.1648,0;1.2227,-4.2075,0;4.8378,-4.0979,0;2.5095,-5.3727,0;1.8932,-3.4581,0;4.1623,-4.8418,0;.868,1.5137,0;0,1.0058,0;4.5284,-3.141,0;.868,-.4979,0;3.1844,-4.6325,0;2.875,-3.6756,0;1.736,-.0013,0;1.736,1.0058,0;;3.5435,-2.928,0;2.6938,-.3126,0;-4.831,.6272,0;-5.199,1.9927,0;-2.5988,.4964,0;-3.4655,.9951,0;-1.732,-.0024,0;2.6938,1.3168,0;3.2858,.5022,0;-4.3322,1.4939,0;2.0517,-1.5726,0;3.9538,-.9547,0;-.8653,-.5012,0;3.0028,-1.2637,0;1.1958,-5.5359,0;.7336,-4.1036,0;5.3266,-4.2032,0;2.6626,-5.8487,0;1.74,-2.9822,0;4.3154,-5.3178,0;.868,2.0137,0;-.4337,1.2545,0;4.8639,-2.7702,0;.8677,-.9979,0;-4.3976,.3778,0;-5.2644,.8766,0;-5.0804,.1938,0;-5.4483,1.5594,0;-4.9496,2.4261,0;-5.6323,2.2421,0;-2.3494,.9297,0;-2.8482,.063,0;-3.7149,.5618,0;-3.2161,1.4285,0;-1.4827,.4309,0;-1.9814,-.4358,0;3.7858,.5022,0;-4.0828,1.9273,0;
Duplicates	DB12229_p0_t1;DB12229_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t1.sdf