CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27980_s0 (7958)

Formula C₁₂H₂₄NO₇P

MW 325.3

InChIKey SADLPDQPNWOMMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.3894

PSA 108.94

MR 75.6527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.24224

PM7_Total_Energy_ev -4227.60222

PM7_Electronic_Energy_ev -29947.22934

PM7_Dipole_Debye 19.26942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 333.99

PM7_COSMO_Volue_cubic_ang 385.53

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 2.7438474667239157

OPENEYE_Name [(2~{S})-2,3-diacetoxypropoxy]-[2-(trimethylammonio)ethyl]phosphinate

SMILES C(=O)(C)OCC(COP(=O)(CC[N+](C)(C)C)[O-])OC(=O)C

Canonical_SMILES CC(=O)O[C@H](CO[P@](=O)(CC[N+](C)(C)C)O)COC(=O)C

InChI 1/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3

InChI_3D 1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1/t12-/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,11,9,10,1,2,12,13,15,16,14,17,18,20,19,21/E:(3,4,5)(16,17)/CRV:13+1,16-1/rA:45cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s8;s9s10;s5s6s7s8;;d1;d2;;s1s9;s2s12;s10;s11s14d17s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-1.634,2.366,0;-.5,-.866,0;-1.634,3.366,0;-5.5,-3.134,0;-6.5,-2.134,0;-4.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-5.5,-.134,0;-2.5,.866,0;-5.5,-2.134,0;-6.5,.866,0;1,0,0;-.7679,1.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.134,3.366,0;-2.134,3.366,0;-1.634,3.866,0;-5,-3.134,0;-6,-3.134,0;-5.5,-3.634,0;-6.5,-2.634,0;-6.5,-1.634,0;-7,-2.134,0;-4.5,-1.634,0;-4.5,-2.634,0;-4,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5,-.134,0;-6,-.134,0;-2.5,.366,0;

Duplicates ChEBI27980_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.sdf

Formula	C₁₂H₂₄NO₇P
MW	325.3
InChIKey	SADLPDQPNWOMMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.3894
PSA	108.94
MR	75.6527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.24224
PM7_Total_Energy_ev	-4227.60222
PM7_Electronic_Energy_ev	-29947.22934
PM7_Dipole_Debye	19.26942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	333.99
PM7_COSMO_Volue_cubic_ang	385.53
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	2.7438474667239157
OPENEYE_Name	[(2~{S})-2,3-diacetoxypropoxy]-[2-(trimethylammonio)ethyl]phosphinate
SMILES	C(=O)(C)OCC(COP(=O)(CC[N+](C)(C)C)[O-])OC(=O)C
Canonical_SMILES	CC(=O)O[C@H](CO[P@](=O)(CC[N+](C)(C)C)O)COC(=O)C
InChI	1/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3
InChI_3D	1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1/t12-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,11,9,10,1,2,12,13,15,16,14,17,18,20,19,21/E:(3,4,5)(16,17)/CRV:13+1,16-1/rA:45cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s8;s9s10;s5s6s7s8;;d1;d2;;s1s9;s2s12;s10;s11s14d17s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-1.634,2.366,0;-.5,-.866,0;-1.634,3.366,0;-5.5,-3.134,0;-6.5,-2.134,0;-4.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-5.5,-.134,0;-2.5,.866,0;-5.5,-2.134,0;-6.5,.866,0;1,0,0;-.7679,1.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.134,3.366,0;-2.134,3.366,0;-1.634,3.866,0;-5,-3.134,0;-6,-3.134,0;-5.5,-3.634,0;-6.5,-2.634,0;-6.5,-1.634,0;-7,-2.134,0;-4.5,-1.634,0;-4.5,-2.634,0;-4,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5,-.134,0;-6,-.134,0;-2.5,.366,0;
Duplicates	ChEBI27980_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27980_s0.sdf