CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05495_s0_p7 (5473)

Formula C₂₄H₂₇N₃O₇S

MW 501.55

InChIKey JAYVKNDQKXUNOJ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.93

logP 3.1015

PSA 143.85

MR 132.985

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.81393

PM7_Total_Energy_ev -6111.01681

PM7_Electronic_Energy_ev -55984.14203

PM7_Dipole_Debye 29.99862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.811

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 449.16

PM7_COSMO_Volue_cubic_ang 586.5

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 7.811

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 3.2594652379476052

OPENEYE_Name (2~{R})-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ium-4-yl-hex-4-ynoate

SMILES C(#CC[NH+]1CCOCC1)CC(C(=O)[O-])NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)CC#CC[NH+]1CCOCC1

InChI 1/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)/f/h25,27H

InChI_3D 1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)/p+1/t22-/m1/s1

AuxInfo 1/1/N:21,1,2,22,3,4,5,6,7,8,9,10,23,17,18,19,20,11,12,13,14,24,15,16,26,27,25,28,29,33,30,31,34,32,35/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(29,30)(31,32)/F:m/E:m/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s3d4;s5d6;s7d8;s9d10;s11;;;;s17;s18;;s1;s2;s16s22;s17s18s23;s12s15;s24;d15;d16;;;s19s20;s16;s13s21;s14s27d30d31;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s25;/rC:3.2752,-3.3725,0;2.6331,-2.6058,0;11.3144,-8.2954,0;11.9094,-6.6656,0;8.9233,-4.6536,0;8.3283,-6.2834,0;12.2587,-8.6401,0;12.8536,-7.0103,0;7.9791,-4.3088,0;7.3841,-5.9386,0;11.1446,-7.3099,0;9.0931,-5.6391,0;13.0331,-7.9993,0;7.2047,-4.9496,0;10.2052,-6.967,0;3.7926,-5.5479,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;14.1451,-9.3272,0;3.9172,-4.1392,0;1.9911,-1.8392,0;4.5593,-4.9058,0;.8675,-.4975,0;10.0325,-5.982,0;5.3259,-4.2638,0;9.4385,-7.609,0;3.9653,-6.5329,0;6.6082,-3.6673,0;5.9224,-5.5461,0;.8675,1.5129,0;2.8532,-5.2049,0;13.9724,-8.3422,0;6.2653,-4.6067,0;10.9306,-8.6159,0;11.8223,-6.1732,0;9.3071,-4.3331,0;8.4154,-6.7757,0;12.3436,-9.1328,0;13.236,-6.6882,0;7.8942,-3.8161,0;7.0017,-6.2608,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;13.6526,-9.4136,0;14.6376,-9.2409,0;14.2315,-9.8197,0;3.5339,-4.4602,0;4.3006,-3.8181,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.8803,-5.2892,0;10.4158,-5.661,0;5.2396,-3.7713,0;.5465,-.8808,0;

Duplicates DB05495_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.sdf

Formula	C₂₄H₂₇N₃O₇S
MW	501.55
InChIKey	JAYVKNDQKXUNOJ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.93
logP	3.1015
PSA	143.85
MR	132.985
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.81393
PM7_Total_Energy_ev	-6111.01681
PM7_Electronic_Energy_ev	-55984.14203
PM7_Dipole_Debye	29.99862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.811
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	449.16
PM7_COSMO_Volue_cubic_ang	586.5
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	7.811
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	3.2594652379476052
OPENEYE_Name	(2~{R})-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ium-4-yl-hex-4-ynoate
SMILES	C(#CC[NH+]1CCOCC1)CC(C(=O)[O-])NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)CC#CC[NH+]1CCOCC1
InChI	1/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)/f/h25,27H
InChI_3D	1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)/p+1/t22-/m1/s1
AuxInfo	1/1/N:21,1,2,22,3,4,5,6,7,8,9,10,23,17,18,19,20,11,12,13,14,24,15,16,26,27,25,28,29,33,30,31,34,32,35/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(29,30)(31,32)/F:m/E:m/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s3d4;s5d6;s7d8;s9d10;s11;;;;s17;s18;;s1;s2;s16s22;s17s18s23;s12s15;s24;d15;d16;;;s19s20;s16;s13s21;s14s27d30d31;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s25;/rC:3.2752,-3.3725,0;2.6331,-2.6058,0;11.3144,-8.2954,0;11.9094,-6.6656,0;8.9233,-4.6536,0;8.3283,-6.2834,0;12.2587,-8.6401,0;12.8536,-7.0103,0;7.9791,-4.3088,0;7.3841,-5.9386,0;11.1446,-7.3099,0;9.0931,-5.6391,0;13.0331,-7.9993,0;7.2047,-4.9496,0;10.2052,-6.967,0;3.7926,-5.5479,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;14.1451,-9.3272,0;3.9172,-4.1392,0;1.9911,-1.8392,0;4.5593,-4.9058,0;.8675,-.4975,0;10.0325,-5.982,0;5.3259,-4.2638,0;9.4385,-7.609,0;3.9653,-6.5329,0;6.6082,-3.6673,0;5.9224,-5.5461,0;.8675,1.5129,0;2.8532,-5.2049,0;13.9724,-8.3422,0;6.2653,-4.6067,0;10.9306,-8.6159,0;11.8223,-6.1732,0;9.3071,-4.3331,0;8.4154,-6.7757,0;12.3436,-9.1328,0;13.236,-6.6882,0;7.8942,-3.8161,0;7.0017,-6.2608,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;13.6526,-9.4136,0;14.6376,-9.2409,0;14.2315,-9.8197,0;3.5339,-4.4602,0;4.3006,-3.8181,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.8803,-5.2892,0;10.4158,-5.661,0;5.2396,-3.7713,0;.5465,-.8808,0;
Duplicates	DB05495_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05495_s0_p7.sdf