CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02849_p7 (3122)

Formula C₁₂H₁₅N₂O₇P

MW 330.23

InChIKey ZMHRUAWWUAOOQN-ILEWJXFHNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.93

logP -0.6145

PSA 163.6

MR 76.2133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.82744

PM7_Total_Energy_ev -4294.15922

PM7_Electronic_Energy_ev -30081.51721

PM7_Dipole_Debye 10.00514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.678

PM7_LUMO_Energy_ev 5.016

PM7_COSMO_Area_square_ang 292.09

PM7_COSMO_Volue_cubic_ang 344.69

PM7_Electron_Affinity_ev -5.016

PM7_Ionization_Energy_ev 1.678

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev 1.669

PM7_Electronigativity_ev -1.669

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 0.4161280250971019

OPENEYE_Name 1-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]cyclopropanecarboxylate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C2(CC2)C(=O)[O-])COP(=O)([O-])[O-]

Canonical_SMILES OC(=O)C1(CC1)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/p-2/fC12H15N2O7P/h14H/q-2

InChI_3D 1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/p+1

AuxInfo 1/1/N:10,7,8,1,11,12,5,2,3,4,6,9,13,14,17,15,18,16,19,20,21,22/E:(2,3)(16,17)(18,19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s7;s6s7s8;s5;s3;s2;s1d5;s9s11;d6;;s4;s6;;;s12;d16s19s20s21;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s14;s17;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9847,-3.9244,0;.344,-4.691,0;.9865,-3.9247,0;0,-3.75,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-1.628,-3.1588,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.326,-4.8643,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.6657,-5.0738,0;-.0887,-4.9414,0;1.1577,-3.4549,0;1.4195,-4.1747,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB02849_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.sdf

Formula	C₁₂H₁₅N₂O₇P
MW	330.23
InChIKey	ZMHRUAWWUAOOQN-ILEWJXFHNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.93
logP	-0.6145
PSA	163.6
MR	76.2133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.82744
PM7_Total_Energy_ev	-4294.15922
PM7_Electronic_Energy_ev	-30081.51721
PM7_Dipole_Debye	10.00514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.678
PM7_LUMO_Energy_ev	5.016
PM7_COSMO_Area_square_ang	292.09
PM7_COSMO_Volue_cubic_ang	344.69
PM7_Electron_Affinity_ev	-5.016
PM7_Ionization_Energy_ev	1.678
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	1.669
PM7_Electronigativity_ev	-1.669
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	0.4161280250971019
OPENEYE_Name	1-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]cyclopropanecarboxylate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C2(CC2)C(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)C1(CC1)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/p-2/fC12H15N2O7P/h14H/q-2
InChI_3D	1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/p+1
AuxInfo	1/1/N:10,7,8,1,11,12,5,2,3,4,6,9,13,14,17,15,18,16,19,20,21,22/E:(2,3)(16,17)(18,19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s7;s6s7s8;s5;s3;s2;s1d5;s9s11;d6;;s4;s6;;;s12;d16s19s20s21;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s14;s17;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9847,-3.9244,0;.344,-4.691,0;.9865,-3.9247,0;0,-3.75,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-1.628,-3.1588,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.326,-4.8643,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.6657,-5.0738,0;-.0887,-4.9414,0;1.1577,-3.4549,0;1.4195,-4.1747,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB02849_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p7.sdf