CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07710_p0 (7183)

Formula C₂₂H₃₀N₄O₆S

MW 478.56

InChIKey QNZDHHNWUXIYOH-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 3.0464

PSA 171.22

MR 121.255

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.58629

PM7_Total_Energy_ev -5800.12023

PM7_Electronic_Energy_ev -54594.68027

PM7_Dipole_Debye 7.16059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 434.99

PM7_COSMO_Volue_cubic_ang 577.55

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.881048911771589

OPENEYE_Name ~{N}-[2-[2-[2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide

SMILES c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N

Canonical_SMILES N[C@H](C(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1

InChI 1/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/f/h25-26H,24H2

InChI_3D 1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,16,17,18,19,20,21,15,11,10,12,22,13,14,23,24,25,26,27,28,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;;;s16;s17;;s20;s14s15;s22;;s13s16;s14s17;d13;d14;;;s18s20;s19s21;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,16.5079,0;-2.5996,16.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,17.5131,0;-2.5996,17.5131,0;-1.7321,16.0104,0;0,2.0104,0;-1.7321,18.0208,0;-1.7321,15.0104,0;0,5.0104,0;0,3.0104,0;-.866,13.5104,0;-.866,6.5104,0;-.866,12.5104,0;-.866,7.5104,0;-.866,10.5104,0;-.866,9.5104,0;0,4.0104,0;1,4.0104,0;-1.7321,20.0208,0;-.866,14.5104,0;-.866,5.5104,0;-2.5981,14.5104,0;.866,5.5104,0;-.7321,19.0208,0;-2.7321,19.0208,0;-.866,11.5104,0;-.866,8.5104,0;-1.7321,19.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,16.2573,0;-3.0322,16.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,17.7618,0;-3.0333,17.7618,0;-.5,3.0104,0;.5,3.0104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,12.5104,0;-1.366,12.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,20.2708,0;-2.1651,20.2708,0;-.433,14.7604,0;-1.299,5.2604,0;

Duplicates DB07710_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.sdf

Formula	C₂₂H₃₀N₄O₆S
MW	478.56
InChIKey	QNZDHHNWUXIYOH-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	3.0464
PSA	171.22
MR	121.255
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.58629
PM7_Total_Energy_ev	-5800.12023
PM7_Electronic_Energy_ev	-54594.68027
PM7_Dipole_Debye	7.16059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	434.99
PM7_COSMO_Volue_cubic_ang	577.55
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.881048911771589
OPENEYE_Name	~{N}-[2-[2-[2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide
SMILES	c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N
Canonical_SMILES	N[C@H](C(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1
InChI	1/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/f/h25-26H,24H2
InChI_3D	1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,16,17,18,19,20,21,15,11,10,12,22,13,14,23,24,25,26,27,28,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;;;s16;s17;;s20;s14s15;s22;;s13s16;s14s17;d13;d14;;;s18s20;s19s21;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,16.5079,0;-2.5996,16.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,17.5131,0;-2.5996,17.5131,0;-1.7321,16.0104,0;0,2.0104,0;-1.7321,18.0208,0;-1.7321,15.0104,0;0,5.0104,0;0,3.0104,0;-.866,13.5104,0;-.866,6.5104,0;-.866,12.5104,0;-.866,7.5104,0;-.866,10.5104,0;-.866,9.5104,0;0,4.0104,0;1,4.0104,0;-1.7321,20.0208,0;-.866,14.5104,0;-.866,5.5104,0;-2.5981,14.5104,0;.866,5.5104,0;-.7321,19.0208,0;-2.7321,19.0208,0;-.866,11.5104,0;-.866,8.5104,0;-1.7321,19.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,16.2573,0;-3.0322,16.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,17.7618,0;-3.0333,17.7618,0;-.5,3.0104,0;.5,3.0104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,12.5104,0;-1.366,12.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,20.2708,0;-2.1651,20.2708,0;-.433,14.7604,0;-1.299,5.2604,0;
Duplicates	DB07710_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p0.sdf