CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00789_m1_p7 (888)

Formula C₁₄H₁₉N₃O₁₀

MW 389.32

InChIKey QPCDCPDFJACHGM-HSMXHRBYNA-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 -292.8473

PM7_Total_Energy_ev -5483.77212

PM7_Electronic_Energy_ev -39254.27038

PM7_Dipole_Debye 6.29634

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.943

PM7_LUMO_Energy_ev 8.943

PM7_COSMO_Area_square_ang 398.77

PM7_COSMO_Volue_cubic_ang 451.51

PM7_Electron_Affinity_ev -8.943

PM7_Ionization_Energy_ev -0.943

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev 4.943

PM7_Electronigativity_ev -4.943

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.054156125

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

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

Canonical_SMILES OC(=O)C[NH+](CCN(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/h15H/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:13,14,11,12,8,6,9,7,10,3,1,4,2,5,17,15,16,20,23,18,21,24,26,19,22,25,27/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:m/E:m/rA:46nCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s9s11;s7s10s12;s8s13s14;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:;-8,-3.4641,0;-4,.2679,0;0,-3.4641,0;-8,0,0;-.5,-.866,0;-7.5,-2.5981,0;-4,-.7321,0;-.5,-2.5981,0;-7.5,-.866,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;-.5,.866,0;-7.5,-4.3301,0;-4.866,.7679,0;1,0,0;-9,-3.4641,0;-3.134,.7679,0;-.5,-4.3301,0;-7.5,.866,0;1,-3.4641,0;-9,0,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-3.5,-.7321,0;-4.5,-.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-4,-2.2321,0;

Duplicates DB00789_m1_p7;DB14007_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.sdf

Formula	C₁₄H₁₉N₃O₁₀
MW	389.32
InChIKey	QPCDCPDFJACHGM-HSMXHRBYNA-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	-292.8473
PM7_Total_Energy_ev	-5483.77212
PM7_Electronic_Energy_ev	-39254.27038
PM7_Dipole_Debye	6.29634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.943
PM7_LUMO_Energy_ev	8.943
PM7_COSMO_Area_square_ang	398.77
PM7_COSMO_Volue_cubic_ang	451.51
PM7_Electron_Affinity_ev	-8.943
PM7_Ionization_Energy_ev	-0.943
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	4.943
PM7_Electronigativity_ev	-4.943
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.054156125
OPENEYE_Name	2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[NH+](CCN(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/h15H/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:13,14,11,12,8,6,9,7,10,3,1,4,2,5,17,15,16,20,23,18,21,24,26,19,22,25,27/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:m/E:m/rA:46nCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s9s11;s7s10s12;s8s13s14;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:;-8,-3.4641,0;-4,.2679,0;0,-3.4641,0;-8,0,0;-.5,-.866,0;-7.5,-2.5981,0;-4,-.7321,0;-.5,-2.5981,0;-7.5,-.866,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;-.5,.866,0;-7.5,-4.3301,0;-4.866,.7679,0;1,0,0;-9,-3.4641,0;-3.134,.7679,0;-.5,-4.3301,0;-7.5,.866,0;1,-3.4641,0;-9,0,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-3.5,-.7321,0;-4.5,-.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-4,-2.2321,0;
Duplicates	DB00789_m1_p7;DB14007_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p7.sdf