CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01737_s0_p7 (1971)

Formula C₂₀H₂₅N₄O₅S

MW 433.5

InChIKey YAEIKQDHLCFGAA-BAHWYUQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 3.3347

PSA 161.99

MR 112.339

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.12039

PM7_Total_Energy_ev -5185.99299

PM7_Electronic_Energy_ev -47100.50034

PM7_Dipole_Debye 15.61389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.594

PM7_LUMO_Energy_ev -4.729

PM7_COSMO_Area_square_ang 380.25

PM7_COSMO_Volue_cubic_ang 517.83

PM7_Electron_Affinity_ev 4.729

PM7_Ionization_Energy_ev 12.594

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -8.6615

PM7_Electronigativity_ev 8.6615

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 9.53866271455817

OPENEYE_Name [amino-[3-[(2~{S})-3-methoxy-3-oxo-2-[[2-(p-tolylsulfonylamino)acetyl]amino]propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)CC(C(=O)OC)NC(=O)CNS(=O)(=O)c2ccc(cc2)C)C(=[NH2+])N

Canonical_SMILES COC(=O)[C@H](Cc1cccc(c1)C(=[NH2])N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C

InChI 1/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/p+1/fC20H25N4O5S/h24H,21-22H2/q+1

InChI_3D 1S/C20H25N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12,21-22H2,1-2H3,(H,24,25)/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,3,2,4,5,6,7,8,18,19,10,11,9,12,20,14,13,15,21,22,24,23,25,26,27,28,29,30/E:(6,7)(8,9)(21,22)(27,28)/F:m/E:m/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;;;s10;;s11;s14;s15s18;d13;s13;s14s20;s19;d14;d15;;;s15s17;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-3.4745,10.0181,0;-4.342,8.5156,0;-2.604,9.5155,0;-3.4715,8.013,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,9.5156,0;0,2.0104,0;-2.5981,8.5104,0;2.3818,-.3797,0;-.866,5.5104,0;1,4.0104,0;-5.2052,10.0156,0;2.5,4.8764,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;2.3803,-1.3797,0;3.2485,.119,0;0,5.0104,0;-.866,7.5104,0;-1.7321,5.0104,0;1.5,3.1444,0;-1.2321,8.8764,0;-2.2321,7.1444,0;1.5,4.8764,0;-1.7321,8.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.4753,10.5181,0;-4.7754,8.2662,0;-2.1717,9.7668,0;-3.473,7.513,0;1.3012,1.7514,0;-5.4552,9.5826,0;-4.9552,10.4486,0;-5.6382,10.2656,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;2.813,-1.6303,0;3.2492,.619,0;3.6812,-.1316,0;.433,5.2604,0;-.433,7.7604,0;1.9469,-1.6291,0;

Duplicates DB01737_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.sdf

Formula	C₂₀H₂₅N₄O₅S
MW	433.5
InChIKey	YAEIKQDHLCFGAA-BAHWYUQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	3.3347
PSA	161.99
MR	112.339
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.12039
PM7_Total_Energy_ev	-5185.99299
PM7_Electronic_Energy_ev	-47100.50034
PM7_Dipole_Debye	15.61389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.594
PM7_LUMO_Energy_ev	-4.729
PM7_COSMO_Area_square_ang	380.25
PM7_COSMO_Volue_cubic_ang	517.83
PM7_Electron_Affinity_ev	4.729
PM7_Ionization_Energy_ev	12.594
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-8.6615
PM7_Electronigativity_ev	8.6615
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	9.53866271455817
OPENEYE_Name	[amino-[3-[(2~{S})-3-methoxy-3-oxo-2-[[2-(p-tolylsulfonylamino)acetyl]amino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)OC)NC(=O)CNS(=O)(=O)c2ccc(cc2)C)C(=[NH2+])N
Canonical_SMILES	COC(=O)[C@H](Cc1cccc(c1)C(=[NH2])N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI	1/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/p+1/fC20H25N4O5S/h24H,21-22H2/q+1
InChI_3D	1S/C20H25N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12,21-22H2,1-2H3,(H,24,25)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,3,2,4,5,6,7,8,18,19,10,11,9,12,20,14,13,15,21,22,24,23,25,26,27,28,29,30/E:(6,7)(8,9)(21,22)(27,28)/F:m/E:m/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;;;s10;;s11;s14;s15s18;d13;s13;s14s20;s19;d14;d15;;;s15s17;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-3.4745,10.0181,0;-4.342,8.5156,0;-2.604,9.5155,0;-3.4715,8.013,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,9.5156,0;0,2.0104,0;-2.5981,8.5104,0;2.3818,-.3797,0;-.866,5.5104,0;1,4.0104,0;-5.2052,10.0156,0;2.5,4.8764,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;2.3803,-1.3797,0;3.2485,.119,0;0,5.0104,0;-.866,7.5104,0;-1.7321,5.0104,0;1.5,3.1444,0;-1.2321,8.8764,0;-2.2321,7.1444,0;1.5,4.8764,0;-1.7321,8.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.4753,10.5181,0;-4.7754,8.2662,0;-2.1717,9.7668,0;-3.473,7.513,0;1.3012,1.7514,0;-5.4552,9.5826,0;-4.9552,10.4486,0;-5.6382,10.2656,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;2.813,-1.6303,0;3.2492,.619,0;3.6812,-.1316,0;.433,5.2604,0;-.433,7.7604,0;1.9469,-1.6291,0;
Duplicates	DB01737_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p7.sdf