CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07641 (7124)

Formula C₁₂H₂₇OP

MW 218.32

InChIKey GSVLCKASFMVUSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.7498

PSA 26.88

MR 68.4615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.59714

PM7_Total_Energy_ev -2311.48658

PM7_Electronic_Energy_ev -14208.25588

PM7_Dipole_Debye 5.09771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev 2.493

PM7_COSMO_Area_square_ang 307.7

PM7_COSMO_Volue_cubic_ang 318.11

PM7_Electron_Affinity_ev -2.493

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 11.512

PM7_Global_Hardness_ev 5.756

PM7_Global_Softness_ev 0.17373175816539263

PM7_Chemical_Potential_ev -3.263

PM7_Electronigativity_ev 3.263

PM7_Back_Donation_Energy_ev -1.439

PM7_Electrophilicity_ev 0.9248756949270327

OPENEYE_Name 1-dimethylphosphoryldecane

SMILES CCCCCCCCCCP(=O)(C)C

Canonical_SMILES CCCCCCCCCCP(=O)(C)C

InChI 1/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3

InChI_3D 1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)/rA:41nCCCCCCCCCCCCOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;;s2s3s12d13;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-8,3,0;-9,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,1,0;-8,2,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,3,0;-8.5,3,0;-8,3.5,0;-9,2.5,0;-9,1.5,0;-9.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,2.5,0;-3,1.5,0;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;

Duplicates DB07641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.sdf

Formula	C₁₂H₂₇OP
MW	218.32
InChIKey	GSVLCKASFMVUSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.7498
PSA	26.88
MR	68.4615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.59714
PM7_Total_Energy_ev	-2311.48658
PM7_Electronic_Energy_ev	-14208.25588
PM7_Dipole_Debye	5.09771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	2.493
PM7_COSMO_Area_square_ang	307.7
PM7_COSMO_Volue_cubic_ang	318.11
PM7_Electron_Affinity_ev	-2.493
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	11.512
PM7_Global_Hardness_ev	5.756
PM7_Global_Softness_ev	0.17373175816539263
PM7_Chemical_Potential_ev	-3.263
PM7_Electronigativity_ev	3.263
PM7_Back_Donation_Energy_ev	-1.439
PM7_Electrophilicity_ev	0.9248756949270327
OPENEYE_Name	1-dimethylphosphoryldecane
SMILES	CCCCCCCCCCP(=O)(C)C
Canonical_SMILES	CCCCCCCCCCP(=O)(C)C
InChI	1/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
InChI_3D	1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)/rA:41nCCCCCCCCCCCCOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;;s2s3s12d13;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-8,3,0;-9,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,1,0;-8,2,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,3,0;-8.5,3,0;-8,3.5,0;-9,2.5,0;-9,1.5,0;-9.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,2.5,0;-3,1.5,0;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;
Duplicates	DB07641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07641.sdf