CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12623 (10397)

Formula C₂₄H₂₂N₄O₅S

MW 478.52

InChIKey MFFBXYNKZHTCEY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.2026

PSA 123

MR 124.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.43988

PM7_Total_Energy_ev -5640.12051

PM7_Electronic_Energy_ev -51359.15759

PM7_Dipole_Debye 2.36692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 418.91

PM7_COSMO_Volue_cubic_ang 554.65

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.29799526645768

OPENEYE_Name 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4

Canonical_SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1

InChI 1/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)/f/h29H

InChI_3D 1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)

AuxInfo 1/1/N:1,2,10,3,8,9,4,5,6,7,12,13,15,11,14,22,23,24,16,17,18,19,20,21,25,26,28,27,29,32,30,31,33,34/E:(7,8)(9,10)(29,30)(31,32)/F:1,2,10,3,8,9,4,5,6,7,12,13,15,11,14,22,23,24,16,17,18,19,20,21,25,26,28,27,32,29,30,31,33,34/E:(7,8)(9,10)(31,32)/CRV:34.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;;;s2;s10;;d10;s4d5;s3d11;s6d7;d8s11;s9d14;;s16;s17;s21;d12s14;d13;s15s18s26;s22s23;d21;;;s21;s19s24;s20s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s32;/rC:3.4627,-4.0076,0;-.8675,.4975,0;3.4598,-3.0075,0;4.3301,1.4925,0;5.1955,-.0113,0;5.2014,1.9938,0;6.0667,.49,0;2.5922,-4.5102,0;;8.0276,3.1979,0;1.7247,-3.0076,0;-.8675,1.5027,0;8.5253,2.3306,0;.8675,1.5027,0;7.048,2.9897,0;4.3316,.4925,0;2.5952,-2.505,0;6.0741,1.4951,0;1.7187,-4.0127,0;.8675,.4975,0;.8527,-6.5127,0;3.4648,-.0063,0;2.5966,-1.505,0;.8527,-5.5127,0;0,2.0104,0;7.8584,1.5849,0;6.9409,1.9939,0;2.5981,-.505,0;-.0133,-7.0127,0;2.2341,.8615,0;1.2315,-.8691,0;1.7187,-7.0127,0;.8527,-4.5127,0;1.7328,-.0038,0;3.8961,-4.2569,0;-1.3001,.2469,0;3.8928,-2.7575,0;3.8971,1.7425,0;5.194,-.5113,0;5.2007,2.4938,0;6.4986,.2381,0;2.5936,-5.0102,0;0,-.5,0;8.2316,3.6544,0;1.2924,-2.7563,0;-1.3012,1.7514,0;9.0226,2.2785,0;1.3012,1.7514,0;6.6769,3.3247,0;3.7142,-.4396,0;3.2155,.4271,0;2.0966,-1.5043,0;3.0966,-1.5057,0;.3527,-5.5127,0;1.3527,-5.5127,0;1.7187,-7.5127,0;

Duplicates DB12623

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.sdf

Formula	C₂₄H₂₂N₄O₅S
MW	478.52
InChIKey	MFFBXYNKZHTCEY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.2026
PSA	123
MR	124.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.43988
PM7_Total_Energy_ev	-5640.12051
PM7_Electronic_Energy_ev	-51359.15759
PM7_Dipole_Debye	2.36692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	418.91
PM7_COSMO_Volue_cubic_ang	554.65
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.29799526645768
OPENEYE_Name	2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4
Canonical_SMILES	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
InChI	1/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)/f/h29H
InChI_3D	1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
AuxInfo	1/1/N:1,2,10,3,8,9,4,5,6,7,12,13,15,11,14,22,23,24,16,17,18,19,20,21,25,26,28,27,29,32,30,31,33,34/E:(7,8)(9,10)(29,30)(31,32)/F:1,2,10,3,8,9,4,5,6,7,12,13,15,11,14,22,23,24,16,17,18,19,20,21,25,26,28,27,32,29,30,31,33,34/E:(7,8)(9,10)(31,32)/CRV:34.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;;;s2;s10;;d10;s4d5;s3d11;s6d7;d8s11;s9d14;;s16;s17;s21;d12s14;d13;s15s18s26;s22s23;d21;;;s21;s19s24;s20s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s32;/rC:3.4627,-4.0076,0;-.8675,.4975,0;3.4598,-3.0075,0;4.3301,1.4925,0;5.1955,-.0113,0;5.2014,1.9938,0;6.0667,.49,0;2.5922,-4.5102,0;;8.0276,3.1979,0;1.7247,-3.0076,0;-.8675,1.5027,0;8.5253,2.3306,0;.8675,1.5027,0;7.048,2.9897,0;4.3316,.4925,0;2.5952,-2.505,0;6.0741,1.4951,0;1.7187,-4.0127,0;.8675,.4975,0;.8527,-6.5127,0;3.4648,-.0063,0;2.5966,-1.505,0;.8527,-5.5127,0;0,2.0104,0;7.8584,1.5849,0;6.9409,1.9939,0;2.5981,-.505,0;-.0133,-7.0127,0;2.2341,.8615,0;1.2315,-.8691,0;1.7187,-7.0127,0;.8527,-4.5127,0;1.7328,-.0038,0;3.8961,-4.2569,0;-1.3001,.2469,0;3.8928,-2.7575,0;3.8971,1.7425,0;5.194,-.5113,0;5.2007,2.4938,0;6.4986,.2381,0;2.5936,-5.0102,0;0,-.5,0;8.2316,3.6544,0;1.2924,-2.7563,0;-1.3012,1.7514,0;9.0226,2.2785,0;1.3012,1.7514,0;6.6769,3.3247,0;3.7142,-.4396,0;3.2155,.4271,0;2.0966,-1.5043,0;3.0966,-1.5057,0;.3527,-5.5127,0;1.3527,-5.5127,0;1.7187,-7.5127,0;
Duplicates	DB12623
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12623.sdf