CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07333 (6759)

Formula C₂₅H₂₄N₄O₄S

MW 476.55

InChIKey KRGKAARWVPUWSY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 6.3888

PSA 114.73

MR 129.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.06055

PM7_Total_Energy_ev -5494.3057

PM7_Electronic_Energy_ev -47190.21946

PM7_Dipole_Debye 8.54013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 483.05

PM7_COSMO_Volue_cubic_ang 554.02

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.851076956290687

OPENEYE_Name ~{N}-(cyclopropylmethyl)-4-methoxy-3-[[5-[3-(3-pyridyl)phenyl]oxazol-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)c2cnc(o2)Nc3cc(ccc3OC)S(=O)(=O)NCC4CC4)c5cccnc5

Canonical_SMILES COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1cccnc1)S(=O)(=O)NCC1CC1

InChI 1/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)/f/h29H

InChI_3D 1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)

AuxInfo 1/1/N:24,1,2,3,4,5,21,22,7,6,10,8,9,25,11,12,23,13,14,15,18,16,17,19,20,26,27,29,28,30,31,33,32,34/E:(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;;;s2;;;s3d8;d4s8;s5d11s13;s9;s6d16;s7d9;d12s14;;;s21;s21s22;;s23;d10s11;s12d20;s16s20;s25;;;s19s20;s17s24;s18s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s28;s29;/rC:3.4678,-.0038,0;-.8675,.4975,0;2.6003,.4937,0;3.4678,-1.009,0;;3.4592,-7.5056,0;2.4595,-7.6104,0;1.7328,-1.009,0;2.2786,-5.8849,0;-.8675,1.5027,0;.8675,1.5027,0;1.7895,-3.102,0;1.7328,-.0038,0;2.6003,-1.5167,0;.8675,.4975,0;3.2783,-5.78,0;3.8635,-6.5909,0;1.8641,-6.8006,0;2.6003,-2.5167,0;3.1002,-4.0572,0;-1.0452,-4.0629,0;-2.0153,-3.8203,0;-1.7408,-4.7839,0;5.4457,-7.2958,0;-.7126,-6.1999,0;0,2.0104,0;2.0986,-4.0545,0;3.6866,-4.8672,0;-.125,-7.0091,0;.9738,-7.8994,0;.7653,-5.9103,0;3.4113,-3.1021,0;4.8581,-6.4867,0;.8695,-6.9048,0;3.9004,.2469,0;-1.3001,.2469,0;2.6003,.9937,0;3.9015,-1.2577,0;0,-.5,0;3.7536,-7.9097,0;2.2573,-8.0677,0;1.2991,-1.2577,0;1.986,-5.4794,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3142,-2.9467,0;-.8417,-3.6061,0;-.6307,-4.3424,0;-2.5127,-3.8719,0;-1.98,-3.3216,0;-2.1904,-5.0026,0;5.0411,-7.5896,0;5.8502,-7.0021,0;5.7394,-7.7004,0;-.308,-5.9061,0;-1.1172,-6.4937,0;4.1839,-4.8158,0;-.3285,-7.4658,0;

Duplicates DB07333

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.sdf

Formula	C₂₅H₂₄N₄O₄S
MW	476.55
InChIKey	KRGKAARWVPUWSY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	6.3888
PSA	114.73
MR	129.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.06055
PM7_Total_Energy_ev	-5494.3057
PM7_Electronic_Energy_ev	-47190.21946
PM7_Dipole_Debye	8.54013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	483.05
PM7_COSMO_Volue_cubic_ang	554.02
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.851076956290687
OPENEYE_Name	~{N}-(cyclopropylmethyl)-4-methoxy-3-[[5-[3-(3-pyridyl)phenyl]oxazol-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)c2cnc(o2)Nc3cc(ccc3OC)S(=O)(=O)NCC4CC4)c5cccnc5
Canonical_SMILES	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1cccnc1)S(=O)(=O)NCC1CC1
InChI	1/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)/f/h29H
InChI_3D	1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
AuxInfo	1/1/N:24,1,2,3,4,5,21,22,7,6,10,8,9,25,11,12,23,13,14,15,18,16,17,19,20,26,27,29,28,30,31,33,32,34/E:(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;;;s2;;;s3d8;d4s8;s5d11s13;s9;s6d16;s7d9;d12s14;;;s21;s21s22;;s23;d10s11;s12d20;s16s20;s25;;;s19s20;s17s24;s18s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s28;s29;/rC:3.4678,-.0038,0;-.8675,.4975,0;2.6003,.4937,0;3.4678,-1.009,0;;3.4592,-7.5056,0;2.4595,-7.6104,0;1.7328,-1.009,0;2.2786,-5.8849,0;-.8675,1.5027,0;.8675,1.5027,0;1.7895,-3.102,0;1.7328,-.0038,0;2.6003,-1.5167,0;.8675,.4975,0;3.2783,-5.78,0;3.8635,-6.5909,0;1.8641,-6.8006,0;2.6003,-2.5167,0;3.1002,-4.0572,0;-1.0452,-4.0629,0;-2.0153,-3.8203,0;-1.7408,-4.7839,0;5.4457,-7.2958,0;-.7126,-6.1999,0;0,2.0104,0;2.0986,-4.0545,0;3.6866,-4.8672,0;-.125,-7.0091,0;.9738,-7.8994,0;.7653,-5.9103,0;3.4113,-3.1021,0;4.8581,-6.4867,0;.8695,-6.9048,0;3.9004,.2469,0;-1.3001,.2469,0;2.6003,.9937,0;3.9015,-1.2577,0;0,-.5,0;3.7536,-7.9097,0;2.2573,-8.0677,0;1.2991,-1.2577,0;1.986,-5.4794,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3142,-2.9467,0;-.8417,-3.6061,0;-.6307,-4.3424,0;-2.5127,-3.8719,0;-1.98,-3.3216,0;-2.1904,-5.0026,0;5.0411,-7.5896,0;5.8502,-7.0021,0;5.7394,-7.7004,0;-.308,-5.9061,0;-1.1172,-6.4937,0;4.1839,-4.8158,0;-.3285,-7.4658,0;
Duplicates	DB07333
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07333.sdf