CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04238_s0_p7 (4553)

Formula C₂₆H₂₈N₄O₅S

MW 508.59

InChIKey GNANSBQAIRJZPA-NIIIQCNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.14

logP 4.903

PSA 164.2

MR 141.682

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.58856

PM7_Total_Energy_ev -5969.07553

PM7_Electronic_Energy_ev -60525.91622

PM7_Dipole_Debye 14.86269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 431.29

PM7_COSMO_Volue_cubic_ang 586.76

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 3.1718674762781474

OPENEYE_Name (2~{R})-1-[(2~{S})-3-[3-[amino(azaniumylidene)methyl]phenyl]-2-(2-naphthylsulfonylamino)propanoyl]piperidine-2-carboxylate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCC3C(=O)[O-])Cc4cccc(c4)C(=[NH2+])N

Canonical_SMILES OC(=O)[C@H]1CCCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N

InChI 1/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/f/h27-28H2

InChI_3D 1S/C26H29N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15,27-28H2,(H,32,33)/t22-,23+/m0/s1

AuxInfo 1/1/N:1,2,20,21,3,8,4,5,7,22,6,9,23,11,25,10,15,12,13,14,16,26,24,17,19,18,27,29,30,28,32,31,35,33,34,36/E:(27,28)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s20;s20;s21;s18s22;s15;s19s25;d17;s19s23s24;s17;s26;d18;d19;;;s18;s16s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;s27;/rC:-5.1458,5.2413,0;-4.6427,6.1121,0;3.4745,6.0181,0;-4.6433,4.3761,0;-3.6372,6.1176,0;-3.1408,3.5068,0;4.3391,5.5156,0;2.604,5.5155,0;-2.1359,3.5049,0;-2.1369,5.2496,0;3.4715,4.013,0;-3.6417,4.3723,0;-3.1397,5.2438,0;4.342,4.5156,0;2.5981,4.5104,0;-1.634,4.3764,0;5.2088,4.0168,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.9305,.2551,0;-.866,3.5104,0;-.634,5.3764,0;-.634,3.3764,0;3.2346,1.9602,0;-.634,4.3764,0;-5.6458,5.2407,0;-4.8939,6.5444,0;3.4753,6.5181,0;-4.8936,3.9432,0;-3.3871,6.5506,0;-3.391,3.0738,0;4.7721,5.7656,0;2.1717,5.7668,0;-1.8861,3.0718,0;-1.888,5.6832,0;3.473,3.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;6.0734,5.0181,0;

Duplicates DB04238_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.sdf

Formula	C₂₆H₂₈N₄O₅S
MW	508.59
InChIKey	GNANSBQAIRJZPA-NIIIQCNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.14
logP	4.903
PSA	164.2
MR	141.682
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.58856
PM7_Total_Energy_ev	-5969.07553
PM7_Electronic_Energy_ev	-60525.91622
PM7_Dipole_Debye	14.86269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	431.29
PM7_COSMO_Volue_cubic_ang	586.76
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	3.1718674762781474
OPENEYE_Name	(2~{R})-1-[(2~{S})-3-[3-[amino(azaniumylidene)methyl]phenyl]-2-(2-naphthylsulfonylamino)propanoyl]piperidine-2-carboxylate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCC3C(=O)[O-])Cc4cccc(c4)C(=[NH2+])N
Canonical_SMILES	OC(=O)[C@H]1CCCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N
InChI	1/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/f/h27-28H2
InChI_3D	1S/C26H29N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15,27-28H2,(H,32,33)/t22-,23+/m0/s1
AuxInfo	1/1/N:1,2,20,21,3,8,4,5,7,22,6,9,23,11,25,10,15,12,13,14,16,26,24,17,19,18,27,29,30,28,32,31,35,33,34,36/E:(27,28)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s20;s20;s21;s18s22;s15;s19s25;d17;s19s23s24;s17;s26;d18;d19;;;s18;s16s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;s27;/rC:-5.1458,5.2413,0;-4.6427,6.1121,0;3.4745,6.0181,0;-4.6433,4.3761,0;-3.6372,6.1176,0;-3.1408,3.5068,0;4.3391,5.5156,0;2.604,5.5155,0;-2.1359,3.5049,0;-2.1369,5.2496,0;3.4715,4.013,0;-3.6417,4.3723,0;-3.1397,5.2438,0;4.342,4.5156,0;2.5981,4.5104,0;-1.634,4.3764,0;5.2088,4.0168,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.9305,.2551,0;-.866,3.5104,0;-.634,5.3764,0;-.634,3.3764,0;3.2346,1.9602,0;-.634,4.3764,0;-5.6458,5.2407,0;-4.8939,6.5444,0;3.4753,6.5181,0;-4.8936,3.9432,0;-3.3871,6.5506,0;-3.391,3.0738,0;4.7721,5.7656,0;2.1717,5.7668,0;-1.8861,3.0718,0;-1.888,5.6832,0;3.473,3.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;6.0734,5.0181,0;
Duplicates	DB04238_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04238_s0_p7.sdf