CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02849_p0 (3121)

Formula C₁₂H₁₇N₂O₇P

MW 332.25

InChIKey ZMHRUAWWUAOOQN-VOCMTRERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP 0.8026

PSA 159.02

MR 74.9556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.42336

PM7_Total_Energy_ev -4320.83386

PM7_Electronic_Energy_ev -30654.18442

PM7_Dipole_Debye 2.44649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 299.34

PM7_COSMO_Volue_cubic_ang 353.07

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 3.0044278550724637

OPENEYE_Name 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]cyclopropanecarboxylic acid

SMILES c1c(c(c(c(n1)C)O)CNC2(CC2)C(=O)O)COP(=O)(O)O

Canonical_SMILES OC(=O)C1(CC1)NCc1c(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)/f/h16,18-19H

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)

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:10,7,8,1,11,12,5,2,3,4,6,9,13,14,17,18,15,19,20,16,21,22/E:(2,3)(18,19)/rA:39nCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/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;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.1742,-3.8149,0;2.5025,-3.0475,0;2.1601,-2.108,0;1.5155,-2.875,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;.1895,-3.9893,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.8175,-4.5805,0;-2.9621,-1.8716,0;-3.9647,-.141,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;2.9948,-2.9604,0;2.503,-3.5475,0;1.8388,-1.7248,0;2.5931,-1.858,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-.433,-2.25,0;2.1662,.2456,0;1.6469,-5.0505,0;-3.2115,-2.3049,0;-3.7153,.2924,0;

Duplicates DB02849_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.sdf

Formula	C₁₂H₁₇N₂O₇P
MW	332.25
InChIKey	ZMHRUAWWUAOOQN-VOCMTRERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	0.8026
PSA	159.02
MR	74.9556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.42336
PM7_Total_Energy_ev	-4320.83386
PM7_Electronic_Energy_ev	-30654.18442
PM7_Dipole_Debye	2.44649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	299.34
PM7_COSMO_Volue_cubic_ang	353.07
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	3.0044278550724637
OPENEYE_Name	1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]cyclopropanecarboxylic acid
SMILES	c1c(c(c(c(n1)C)O)CNC2(CC2)C(=O)O)COP(=O)(O)O
Canonical_SMILES	OC(=O)C1(CC1)NCc1c(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)/f/h16,18-19H
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)
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:10,7,8,1,11,12,5,2,3,4,6,9,13,14,17,18,15,19,20,16,21,22/E:(2,3)(18,19)/rA:39nCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/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;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.1742,-3.8149,0;2.5025,-3.0475,0;2.1601,-2.108,0;1.5155,-2.875,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;.1895,-3.9893,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.8175,-4.5805,0;-2.9621,-1.8716,0;-3.9647,-.141,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;2.9948,-2.9604,0;2.503,-3.5475,0;1.8388,-1.7248,0;2.5931,-1.858,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-.433,-2.25,0;2.1662,.2456,0;1.6469,-5.0505,0;-3.2115,-2.3049,0;-3.7153,.2924,0;
Duplicates	DB02849_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02849_p0.sdf