CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107660_p0 (8184)

Formula C₁₁H₂₂NO₅P

MW 279.27

InChIKey DHJQWBSZKBDBFP-NBSZPHCENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 1.8629

PSA 130.66

MR 68.3433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.33666

PM7_Total_Energy_ev -3490.18

PM7_Electronic_Energy_ev -22820.65848

PM7_Dipole_Debye 1.74848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev 0.376

PM7_COSMO_Area_square_ang 297.8

PM7_COSMO_Volue_cubic_ang 336.14

PM7_Electron_Affinity_ev -0.376

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 2.188357674965693

OPENEYE_Name (2~{R})-2-amino-3-[(1~{R},2~{S})-2-(2-phosphonoethyl)cyclohexyl]propanoic acid

SMILES C(=O)(C(CC1CCCCC1CCP(=O)(O)O)N)O

Canonical_SMILES N[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)/f/h13,15-16H

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)/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:2,3,4,5,8,10,9,6,7,11,1,12,15,13,16,17,14,18/E:(15,16)/rA:40cCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHH/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;s15;s16;s17;/rC:-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.8182,4.0831,0;-1.7718,4.1135,0;-1.007,4.7578,0;-2.0759,5.8187,0;1.2256,5.3672,0;-3.4006,4.7027,0;3.1023,4.6758,0;2.5096,5.9598,0;2.1639,5.0215,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.349,4.256,0;2.2874,3.9103,0;-2.1542,3.7914,0;-1.0948,5.2501,0;-.5368,4.5877,0;-3.7227,5.0851,0;3.4866,4.9956,0;2.1898,6.3441,0;

Duplicates CHEMBL107660_p0;CHEMBL107961_p0;CHEMBL108096_p0;CHEMBL108823_p0;CHEMBL322304_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.sdf

Formula	C₁₁H₂₂NO₅P
MW	279.27
InChIKey	DHJQWBSZKBDBFP-NBSZPHCENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	1.8629
PSA	130.66
MR	68.3433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.33666
PM7_Total_Energy_ev	-3490.18
PM7_Electronic_Energy_ev	-22820.65848
PM7_Dipole_Debye	1.74848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	0.376
PM7_COSMO_Area_square_ang	297.8
PM7_COSMO_Volue_cubic_ang	336.14
PM7_Electron_Affinity_ev	-0.376
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	2.188357674965693
OPENEYE_Name	(2~{R})-2-amino-3-[(1~{R},2~{S})-2-(2-phosphonoethyl)cyclohexyl]propanoic acid
SMILES	C(=O)(C(CC1CCCCC1CCP(=O)(O)O)N)O
Canonical_SMILES	N[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)/f/h13,15-16H
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)/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:2,3,4,5,8,10,9,6,7,11,1,12,15,13,16,17,14,18/E:(15,16)/rA:40cCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHH/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;s15;s16;s17;/rC:-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.8182,4.0831,0;-1.7718,4.1135,0;-1.007,4.7578,0;-2.0759,5.8187,0;1.2256,5.3672,0;-3.4006,4.7027,0;3.1023,4.6758,0;2.5096,5.9598,0;2.1639,5.0215,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.349,4.256,0;2.2874,3.9103,0;-2.1542,3.7914,0;-1.0948,5.2501,0;-.5368,4.5877,0;-3.7227,5.0851,0;3.4866,4.9956,0;2.1898,6.3441,0;
Duplicates	CHEMBL107660_p0;CHEMBL107961_p0;CHEMBL108096_p0;CHEMBL108823_p0;CHEMBL322304_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107660_p0.sdf