CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107660_p7 (8185)

Formula C₁₁H₂₀NO₅P

MW 277.26

InChIKey DHJQWBSZKBDBFP-FISPRDPDNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP 0.4458

PSA 132.28

MR 69.601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.54641

PM7_Total_Energy_ev -3462.66844

PM7_Electronic_Energy_ev -23468.92945

PM7_Dipole_Debye 16.84676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.237

PM7_LUMO_Energy_ev 8.777

PM7_COSMO_Area_square_ang 265.13

PM7_COSMO_Volue_cubic_ang 314.18

PM7_Electron_Affinity_ev -8.777

PM7_Ionization_Energy_ev 1.237

PM7_Energy_Gap_ev 10.014

PM7_Global_Hardness_ev 5.007

PM7_Global_Softness_ev 0.19972039145196724

PM7_Chemical_Potential_ev 3.77

PM7_Electronigativity_ev -3.77

PM7_Back_Donation_Energy_ev -1.25175

PM7_Electrophilicity_ev 1.4193029758338327

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(1~{R},2~{S})-2-(2-phosphonatoethyl)cyclohexyl]propanoate

SMILES C(=O)(C(CC1CCCCC1CCP(=O)([O-])[O-])[NH3+])[O-]

Canonical_SMILES [NH3+][C@@H](C(=O)O)C[C@H]1CCCC[C@H]1CCP(=O)(O)O

InChI 1/C11H22NO5P/c12-10(11(13)14)7-9-4-2-1-3-8(9)5-6-18(15,16)17/h8-10H,1-7,12H2,(H,13,14)(H2,15,16,17)/p-2/fC11H20NO5P/h12H/q-2

InChI_3D 1S/C11H22NO5P/c12-10(11(13)14)7-9-4-2-1-3-8(9)5-6-18(15,16)17/h8-10H,1-7,12H2,(H,13,14)(H2,15,16,17)/p+1/t8-,9+,10+/m0/s1

AuxInfo 1/1/N:2,3,4,5,8,10,9,6,7,11,1,12,13,15,14,16,17,18/E:(13,14)(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOO-O-O-PHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s8;s1s9;s11;d1;;s1;;;s10d14s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5903,1.1954,0;-1.1275,3.3488,0;3.5748,1.0198,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-.0667,4.4177,0;4.7348,1.8287,0;-1.1826,5.7423,0;4.3837,-.1402,0;5.5437,.6687,0;4.5592,.8443,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;2.6781,1.6877,0;2.5025,.7032,0;-1.5099,3.0266,0;-.7451,3.6709,0;3.6626,1.5121,0;3.487,.5276,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;

Duplicates CHEMBL107660_p7;CHEMBL107961_p7;CHEMBL108096_p7;CHEMBL108823_p7;CHEMBL322304_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.sdf

Formula	C₁₁H₂₀NO₅P
MW	277.26
InChIKey	DHJQWBSZKBDBFP-FISPRDPDNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	0.4458
PSA	132.28
MR	69.601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.54641
PM7_Total_Energy_ev	-3462.66844
PM7_Electronic_Energy_ev	-23468.92945
PM7_Dipole_Debye	16.84676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.237
PM7_LUMO_Energy_ev	8.777
PM7_COSMO_Area_square_ang	265.13
PM7_COSMO_Volue_cubic_ang	314.18
PM7_Electron_Affinity_ev	-8.777
PM7_Ionization_Energy_ev	1.237
PM7_Energy_Gap_ev	10.014
PM7_Global_Hardness_ev	5.007
PM7_Global_Softness_ev	0.19972039145196724
PM7_Chemical_Potential_ev	3.77
PM7_Electronigativity_ev	-3.77
PM7_Back_Donation_Energy_ev	-1.25175
PM7_Electrophilicity_ev	1.4193029758338327
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(1~{R},2~{S})-2-(2-phosphonatoethyl)cyclohexyl]propanoate
SMILES	C(=O)(C(CC1CCCCC1CCP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)C[C@H]1CCCC[C@H]1CCP(=O)(O)O
InChI	1/C11H22NO5P/c12-10(11(13)14)7-9-4-2-1-3-8(9)5-6-18(15,16)17/h8-10H,1-7,12H2,(H,13,14)(H2,15,16,17)/p-2/fC11H20NO5P/h12H/q-2
InChI_3D	1S/C11H22NO5P/c12-10(11(13)14)7-9-4-2-1-3-8(9)5-6-18(15,16)17/h8-10H,1-7,12H2,(H,13,14)(H2,15,16,17)/p+1/t8-,9+,10+/m0/s1
AuxInfo	1/1/N:2,3,4,5,8,10,9,6,7,11,1,12,13,15,14,16,17,18/E:(13,14)(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOO-O-O-PHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s8;s1s9;s11;d1;;s1;;;s10d14s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5903,1.1954,0;-1.1275,3.3488,0;3.5748,1.0198,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-.0667,4.4177,0;4.7348,1.8287,0;-1.1826,5.7423,0;4.3837,-.1402,0;5.5437,.6687,0;4.5592,.8443,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;2.6781,1.6877,0;2.5025,.7032,0;-1.5099,3.0266,0;-.7451,3.6709,0;3.6626,1.5121,0;3.487,.5276,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;
Duplicates	CHEMBL107660_p7;CHEMBL107961_p7;CHEMBL108096_p7;CHEMBL108823_p7;CHEMBL322304_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p7.sdf