CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08434 (8036)

Formula C₁₂H₁₄NO₇P

MW 315.22

InChIKey GIIUHKRUTUSHAB-NNABHHSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.7092

PSA 142.97

MR 70.7746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.52491

PM7_Total_Energy_ev -4094.4722

PM7_Electronic_Energy_ev -25717.62513

PM7_Dipole_Debye 4.56469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 308.73

PM7_COSMO_Volue_cubic_ang 342.7

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.296401515151515

OPENEYE_Name (1~{R},2~{R},3~{S})-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropanecarboxylic acid

SMILES c1cc(ccc1C2C(C2C(=O)O)C(=O)NC)OP(=O)(O)O

Canonical_SMILES CNC(=O)[C@H]1[C@@H]([C@H]1c1ccc(cc1)OP(=O)(O)O)C(=O)O

InChI 1/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/f/h13,15,17-18H

InChI_3D 1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,5,6,9,10,11,7,8,13,14,15,17,16,18,19,20,21/E:(2,3)(4,5)(15,16)(17,18,19)/F:12,1,2,3,4,5,6,9,10,11,7,8,13,14,17,15,18,19,16,20,21/E:(2,3)(4,5)(17,18)/rA:35cCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s9s10;;s7s12;d7;d8;;s8;;;s6;d16s18s19s20;s1;s2;s3;s4;s9;s10;s11;s12;s12;s12;s13;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.8514,-2.4224,0;.524,-3.1917,0;0,-1.75,0;-.9849,-1.9233,0;-.342,-2.6917,0;-3.5835,-2.4205,0;-2.7169,-1.9214,0;-1.8525,-3.4224,0;.524,-4.1917,0;-1.7321,4.7604,0;1.3901,-2.6917,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4924,-1.8366,0;-1.1555,-1.4533,0;-.6637,-3.0745,0;-3.833,-1.9872,0;-3.334,-2.8538,0;-4.0168,-2.67,0;-2.7164,-1.4214,0;1.8231,-2.9417,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB08434

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.sdf

Formula	C₁₂H₁₄NO₇P
MW	315.22
InChIKey	GIIUHKRUTUSHAB-NNABHHSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.7092
PSA	142.97
MR	70.7746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.52491
PM7_Total_Energy_ev	-4094.4722
PM7_Electronic_Energy_ev	-25717.62513
PM7_Dipole_Debye	4.56469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	308.73
PM7_COSMO_Volue_cubic_ang	342.7
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.296401515151515
OPENEYE_Name	(1~{R},2~{R},3~{S})-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropanecarboxylic acid
SMILES	c1cc(ccc1C2C(C2C(=O)O)C(=O)NC)OP(=O)(O)O
Canonical_SMILES	CNC(=O)[C@H]1[C@@H]([C@H]1c1ccc(cc1)OP(=O)(O)O)C(=O)O
InChI	1/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/f/h13,15,17-18H
InChI_3D	1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,5,6,9,10,11,7,8,13,14,15,17,16,18,19,20,21/E:(2,3)(4,5)(15,16)(17,18,19)/F:12,1,2,3,4,5,6,9,10,11,7,8,13,14,17,15,18,19,16,20,21/E:(2,3)(4,5)(17,18)/rA:35cCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s9s10;;s7s12;d7;d8;;s8;;;s6;d16s18s19s20;s1;s2;s3;s4;s9;s10;s11;s12;s12;s12;s13;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.8514,-2.4224,0;.524,-3.1917,0;0,-1.75,0;-.9849,-1.9233,0;-.342,-2.6917,0;-3.5835,-2.4205,0;-2.7169,-1.9214,0;-1.8525,-3.4224,0;.524,-4.1917,0;-1.7321,4.7604,0;1.3901,-2.6917,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4924,-1.8366,0;-1.1555,-1.4533,0;-.6637,-3.0745,0;-3.833,-1.9872,0;-3.334,-2.8538,0;-4.0168,-2.67,0;-2.7164,-1.4214,0;1.8231,-2.9417,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB08434
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08434.sdf