CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07990 (7502)

Formula C₁₁H₁₆ClO₃P

MW 262.67

InChIKey YEIXDWIEYXZUBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.9223

PSA 45.34

MR 66.7065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.65991

PM7_Total_Energy_ev -2897.42755

PM7_Electronic_Energy_ev -17512.76963

PM7_Dipole_Debye 3.77574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 277.41

PM7_COSMO_Volue_cubic_ang 307.49

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.498452306314375

OPENEYE_Name [(2~{R})-2-[chloro(methyl)phosphoryl]oxybutoxy]benzene

SMILES c1ccc(cc1)OCC(CC)OP(=O)(C)Cl

Canonical_SMILES CC[C@@H](O[P@@](=O)(Cl)C)COc1ccccc1

InChI 1/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChI_3D 1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,10,11,6,16,12,13,14,15/E:(5,6)(7,8)/rA:32cCCCCCCCCCCCOOOPClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s9s10;;s6s10;s11;s8d12s14;s15;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;-.2321,6.6085,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;0,3.0104,0;-1.2321,4.8764,0;-.7321,5.7425,0;-1.5981,6.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-.6651,6.8585,0;.201,6.3585,0;.0179,7.0415,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;

Duplicates DB07990;DB08419

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.sdf

Formula	C₁₁H₁₆ClO₃P
MW	262.67
InChIKey	YEIXDWIEYXZUBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.9223
PSA	45.34
MR	66.7065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.65991
PM7_Total_Energy_ev	-2897.42755
PM7_Electronic_Energy_ev	-17512.76963
PM7_Dipole_Debye	3.77574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	277.41
PM7_COSMO_Volue_cubic_ang	307.49
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.498452306314375
OPENEYE_Name	[(2~{R})-2-[chloro(methyl)phosphoryl]oxybutoxy]benzene
SMILES	c1ccc(cc1)OCC(CC)OP(=O)(C)Cl
Canonical_SMILES	CC[C@@H](O[P@@](=O)(Cl)C)COc1ccccc1
InChI	1/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI_3D	1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,10,11,6,16,12,13,14,15/E:(5,6)(7,8)/rA:32cCCCCCCCCCCCOOOPClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s9s10;;s6s10;s11;s8d12s14;s15;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;-.2321,6.6085,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;0,3.0104,0;-1.2321,4.8764,0;-.7321,5.7425,0;-1.5981,6.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-.6651,6.8585,0;.201,6.3585,0;.0179,7.0415,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;
Duplicates	DB07990;DB08419
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07990.sdf