CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09425_m1_p7 (8996)

Formula C₁₄H₁₉N₃O₁₀

MW 389.32

InChIKey QPCDCPDFJACHGM-JOGKDGEWNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -13.99

logP -4.1017

PSA 197.42

MR 88.2167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.4697

PM7_Total_Energy_ev -5483.92267

PM7_Electronic_Energy_ev -39147.2718

PM7_Dipole_Debye 12.70366

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.429

PM7_LUMO_Energy_ev 9.135

PM7_COSMO_Area_square_ang 399.65

PM7_COSMO_Volue_cubic_ang 450.82

PM7_Electron_Affinity_ev -9.135

PM7_Ionization_Energy_ev -1.429

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev 5.282

PM7_Electronigativity_ev -5.282

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.620493641318453

OPENEYE_Name 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate

SMILES C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CN(CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4/fC14H19N3O10/h16H/q-4

InChI_3D 1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p+1

AuxInfo 1/1/N:12,13,11,14,8,6,7,9,10,3,1,2,4,5,16,15,17,20,23,18,21,19,22,24,26,25,27/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21,22,23,24,25,26,27)/gE:(2,3,4,5)/F:13,12,14,11,8,9,10,6,7,3,4,5,1,2,16,17,15,20,23,24,26,25,27,18,21,19,22/E:(6,7)(8,9)(11,12)(13,14)(18,19)(20,21,22,23)(24,25,26,27)/rA:46cCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;s11;;s13;s6s7s11;s8s12s13;s9s10s14;s1;s2;s3;d1;d2;d3;d4;d5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;0,-3.4641,0;-5,0,0;-3.768,-5.3301,0;-6.5,-6.0622,0;-.5,-.866,0;-.5,-2.5981,0;-4.5,-.866,0;-4.634,-4.8301,0;-6,-5.1962,0;-2,-1.7321,0;-3,-1.7321,0;-4.5,-2.5981,0;-5,-3.4641,0;-1,-1.7321,0;-4,-1.7321,0;-5.5,-4.3301,0;-.5,.866,0;1,-3.4641,0;-6,0,0;1,0,0;-.5,-4.3301,0;-4.5,.866,0;-3.768,-6.3301,0;-7.5,-6.0622,0;-2.9019,-4.8301,0;-6,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.067,-.616,0;-4.933,-1.116,0;-4.884,-5.2631,0;-4.384,-4.3971,0;-6.433,-4.9462,0;-5.567,-5.4462,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-5.933,-4.0801,0;

Duplicates DB09425_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.sdf

Formula	C₁₄H₁₉N₃O₁₀
MW	389.32
InChIKey	QPCDCPDFJACHGM-JOGKDGEWNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-13.99
logP	-4.1017
PSA	197.42
MR	88.2167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.4697
PM7_Total_Energy_ev	-5483.92267
PM7_Electronic_Energy_ev	-39147.2718
PM7_Dipole_Debye	12.70366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.429
PM7_LUMO_Energy_ev	9.135
PM7_COSMO_Area_square_ang	399.65
PM7_COSMO_Volue_cubic_ang	450.82
PM7_Electron_Affinity_ev	-9.135
PM7_Ionization_Energy_ev	-1.429
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	5.282
PM7_Electronigativity_ev	-5.282
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.620493641318453
OPENEYE_Name	2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CN(CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4/fC14H19N3O10/h16H/q-4
InChI_3D	1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p+1
AuxInfo	1/1/N:12,13,11,14,8,6,7,9,10,3,1,2,4,5,16,15,17,20,23,18,21,19,22,24,26,25,27/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21,22,23,24,25,26,27)/gE:(2,3,4,5)/F:13,12,14,11,8,9,10,6,7,3,4,5,1,2,16,17,15,20,23,24,26,25,27,18,21,19,22/E:(6,7)(8,9)(11,12)(13,14)(18,19)(20,21,22,23)(24,25,26,27)/rA:46cCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;s11;;s13;s6s7s11;s8s12s13;s9s10s14;s1;s2;s3;d1;d2;d3;d4;d5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;0,-3.4641,0;-5,0,0;-3.768,-5.3301,0;-6.5,-6.0622,0;-.5,-.866,0;-.5,-2.5981,0;-4.5,-.866,0;-4.634,-4.8301,0;-6,-5.1962,0;-2,-1.7321,0;-3,-1.7321,0;-4.5,-2.5981,0;-5,-3.4641,0;-1,-1.7321,0;-4,-1.7321,0;-5.5,-4.3301,0;-.5,.866,0;1,-3.4641,0;-6,0,0;1,0,0;-.5,-4.3301,0;-4.5,.866,0;-3.768,-6.3301,0;-7.5,-6.0622,0;-2.9019,-4.8301,0;-6,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.067,-.616,0;-4.933,-1.116,0;-4.884,-5.2631,0;-4.384,-4.3971,0;-6.433,-4.9462,0;-5.567,-5.4462,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-5.933,-4.0801,0;
Duplicates	DB09425_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09425_m1_p7.sdf