CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03999 (4292)

Formula C₄H₁₁O₃P

MW 138.1

InChIKey UOKRBSXOBUKDGE-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 0.9642

PSA 67.34

MR 32.3291

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.73539

PM7_Total_Energy_ev -1704.37559

PM7_Electronic_Energy_ev -6848.67643

PM7_Dipole_Debye 2.10043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 0.65

PM7_COSMO_Area_square_ang 170.6

PM7_COSMO_Volue_cubic_ang 164.52

PM7_Electron_Affinity_ev -0.65

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.9999771028932747

OPENEYE_Name butylphosphonic acid

SMILES CCCCP(=O)(O)O

Canonical_SMILES CCCCP(=O)(O)O

InChI 1/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,6,7,5,8/E:(5,6)/rA:19nCCCCOOOPHHHHHHHHHHH/rB:s1;s2;s3;;;;s4d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;/rC:;0,1,0;0,2,0;0,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;1.25,4.433,0;-.433,5.25,0;

Duplicates DB03999

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.sdf

Formula	C₄H₁₁O₃P
MW	138.1
InChIKey	UOKRBSXOBUKDGE-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	0.9642
PSA	67.34
MR	32.3291
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.73539
PM7_Total_Energy_ev	-1704.37559
PM7_Electronic_Energy_ev	-6848.67643
PM7_Dipole_Debye	2.10043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	0.65
PM7_COSMO_Area_square_ang	170.6
PM7_COSMO_Volue_cubic_ang	164.52
PM7_Electron_Affinity_ev	-0.65
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.9999771028932747
OPENEYE_Name	butylphosphonic acid
SMILES	CCCCP(=O)(O)O
Canonical_SMILES	CCCCP(=O)(O)O
InChI	1/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,6,7,5,8/E:(5,6)/rA:19nCCCCOOOPHHHHHHHHHHH/rB:s1;s2;s3;;;;s4d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;/rC:;0,1,0;0,2,0;0,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;1.25,4.433,0;-.433,5.25,0;
Duplicates	DB03999
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03999.sdf