CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07710_p7 (7184)

Formula C₂₂H₃₁N₄O₆S

MW 479.57

InChIKey QNZDHHNWUXIYOH-UMHWFHOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.6293

PSA 172.84

MR 122.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.48946

PM7_Total_Energy_ev -5807.84544

PM7_Electronic_Energy_ev -55602.93714

PM7_Dipole_Debye 12.67858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.097

PM7_LUMO_Energy_ev -3.306

PM7_COSMO_Area_square_ang 435.62

PM7_COSMO_Volue_cubic_ang 568.71

PM7_Electron_Affinity_ev 3.306

PM7_Ionization_Energy_ev 12.097

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -7.7015

PM7_Electronigativity_ev 7.7015

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 6.747025622796041

OPENEYE_Name [(1~{S})-1-benzyl-2-oxo-2-[2-[2-[2-[(4-sulfamoylbenzoyl)amino]ethoxy]ethoxy]ethylamino]ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)[NH3+]

Canonical_SMILES [NH3+][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)/p+1/fC22H31N4O6S/h23,25-26H,24H2/q+1

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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5996,15.5079,0;-1.8646,15.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5996,16.5131,0;-1.8646,16.5131,0;-2.7321,15.0104,0;0,2.0104,0;-2.7321,17.0208,0;-2.7321,14.0104,0;-1,4.0104,0;0,3.0104,0;-1.866,12.5104,0;-1.866,5.5104,0;-1.866,11.5104,0;-1.866,6.5104,0;-1.866,9.5104,0;-1.866,8.5104,0;-1,3.0104,0;-2,3.0104,0;-2.7321,19.0208,0;-1.866,13.5104,0;-1.866,4.5104,0;-3.5981,13.5104,0;-.134,4.5104,0;-3.7321,18.0208,0;-1.7321,18.0208,0;-1.866,10.5104,0;-1.866,7.5104,0;-2.7321,18.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0322,15.2573,0;-1.4319,15.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0333,16.7618,0;-1.4308,16.7618,0;0,3.5104,0;.5,3.0104,0;-2.366,12.5104,0;-1.366,12.5104,0;-1.366,5.5104,0;-2.366,5.5104,0;-1.366,11.5104,0;-2.366,11.5104,0;-2.366,6.5104,0;-1.366,6.5104,0;-2.366,9.5104,0;-1.366,9.5104,0;-1.366,8.5104,0;-2.366,8.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-3.1651,19.2708,0;-2.299,19.2708,0;-1.433,13.7604,0;-2.299,4.2604,0;-2.5,3.0104,0;

Duplicates DB07710_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.sdf

Formula	C₂₂H₃₁N₄O₆S
MW	479.57
InChIKey	QNZDHHNWUXIYOH-UMHWFHOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.6293
PSA	172.84
MR	122.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.48946
PM7_Total_Energy_ev	-5807.84544
PM7_Electronic_Energy_ev	-55602.93714
PM7_Dipole_Debye	12.67858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.097
PM7_LUMO_Energy_ev	-3.306
PM7_COSMO_Area_square_ang	435.62
PM7_COSMO_Volue_cubic_ang	568.71
PM7_Electron_Affinity_ev	3.306
PM7_Ionization_Energy_ev	12.097
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-7.7015
PM7_Electronigativity_ev	7.7015
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	6.747025622796041
OPENEYE_Name	[(1~{S})-1-benzyl-2-oxo-2-[2-[2-[2-[(4-sulfamoylbenzoyl)amino]ethoxy]ethoxy]ethylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)[NH3+]
Canonical_SMILES	[NH3+][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)/p+1/fC22H31N4O6S/h23,25-26H,24H2/q+1
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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5996,15.5079,0;-1.8646,15.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5996,16.5131,0;-1.8646,16.5131,0;-2.7321,15.0104,0;0,2.0104,0;-2.7321,17.0208,0;-2.7321,14.0104,0;-1,4.0104,0;0,3.0104,0;-1.866,12.5104,0;-1.866,5.5104,0;-1.866,11.5104,0;-1.866,6.5104,0;-1.866,9.5104,0;-1.866,8.5104,0;-1,3.0104,0;-2,3.0104,0;-2.7321,19.0208,0;-1.866,13.5104,0;-1.866,4.5104,0;-3.5981,13.5104,0;-.134,4.5104,0;-3.7321,18.0208,0;-1.7321,18.0208,0;-1.866,10.5104,0;-1.866,7.5104,0;-2.7321,18.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0322,15.2573,0;-1.4319,15.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0333,16.7618,0;-1.4308,16.7618,0;0,3.5104,0;.5,3.0104,0;-2.366,12.5104,0;-1.366,12.5104,0;-1.366,5.5104,0;-2.366,5.5104,0;-1.366,11.5104,0;-2.366,11.5104,0;-2.366,6.5104,0;-1.366,6.5104,0;-2.366,9.5104,0;-1.366,9.5104,0;-1.366,8.5104,0;-2.366,8.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-3.1651,19.2708,0;-2.299,19.2708,0;-1.433,13.7604,0;-2.299,4.2604,0;-2.5,3.0104,0;
Duplicates	DB07710_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07710_p7.sdf