CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03628 (3909)

Formula C₉H₁₂NO₄P

MW 229.17

InChIKey KGNSYMGWPCEFDZ-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.0316

PSA 96.44

MR 57.0968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.58743

PM7_Total_Energy_ev -2813.28726

PM7_Electronic_Energy_ev -14889.06761

PM7_Dipole_Debye 3.84428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 248.52

PM7_COSMO_Volue_cubic_ang 256.01

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.83865666586015

OPENEYE_Name (4-ethylphenyl)carbamoylphosphonic acid

SMILES c1cc(ccc1CC)NC(=O)P(=O)(O)O

Canonical_SMILES CCc1ccc(cc1)NC(=O)P(=O)(O)O

InChI 1/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)/f/h10,12-13H

InChI_3D 1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12,13,14,15/E:(3,4)(5,6)(12,13,14)/F:8,9,1,2,3,4,5,6,7,10,11,13,14,12,15/E:(3,4)(5,6)(12,13)/rA:27nCCCCCCCCCNOOOOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s6s7;d7;;;;s7d12s13s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-2,0;0,-1,0;0,3.0104,0;1.7321,3.0104,0;-.134,4.5104,0;1.866,4.5104,0;.866,5.5104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;2.116,4.9434,0;.433,5.7604,0;

Duplicates DB03628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.sdf

Formula	C₉H₁₂NO₄P
MW	229.17
InChIKey	KGNSYMGWPCEFDZ-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.0316
PSA	96.44
MR	57.0968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.58743
PM7_Total_Energy_ev	-2813.28726
PM7_Electronic_Energy_ev	-14889.06761
PM7_Dipole_Debye	3.84428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	248.52
PM7_COSMO_Volue_cubic_ang	256.01
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.83865666586015
OPENEYE_Name	(4-ethylphenyl)carbamoylphosphonic acid
SMILES	c1cc(ccc1CC)NC(=O)P(=O)(O)O
Canonical_SMILES	CCc1ccc(cc1)NC(=O)P(=O)(O)O
InChI	1/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)/f/h10,12-13H
InChI_3D	1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12,13,14,15/E:(3,4)(5,6)(12,13,14)/F:8,9,1,2,3,4,5,6,7,10,11,13,14,12,15/E:(3,4)(5,6)(12,13)/rA:27nCCCCCCCCCNOOOOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s6s7;d7;;;;s7d12s13s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-2,0;0,-1,0;0,3.0104,0;1.7321,3.0104,0;-.134,4.5104,0;1.866,4.5104,0;.866,5.5104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;2.116,4.9434,0;.433,5.7604,0;
Duplicates	DB03628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03628.sdf