CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110870_s0 (11774)

Formula C₉H₁₆NO₆P

MW 265.2

InChIKey FORHJELNQODCPU-NVPDBRRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.5181

PSA 133.74

MR 59.0236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.86937

PM7_Total_Energy_ev -3458.56237

PM7_Electronic_Energy_ev -21752.964

PM7_Dipole_Debye 3.03034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 248.8

PM7_COSMO_Volue_cubic_ang 289.21

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.439

PM7_Global_Hardness_ev 4.7195

PM7_Global_Softness_ev 0.2118868524208073

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.179875

PM7_Electrophilicity_ev 2.6788655842779954

OPENEYE_Name (1~{R},2~{R})-2-[(2~{R})-2-(phosphonoamino)propanoyl]cyclopentanecarboxylic acid

SMILES C(=O)(C1CCCC1C(=O)O)C(C)NP(=O)(O)O

Canonical_SMILES O=C([C@@H]1CCC[C@H]1C(=O)O)[C@H](NP(=O)(O)O)C

InChI 1/C9H16NO6P/c1-5(10-17(14,15)16)8(11)6-3-2-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)(H3,10,14,15,16)/f/h10,12,14-15H

InChI_3D 1S/C9H16NO6P/c1-5(10-17(14,15)16)8(11)6-3-2-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)(H3,10,14,15,16)/t5-,6-,7-/m1/s1

AuxInfo 1/1/N:8,3,4,5,9,6,7,1,2,10,11,12,14,13,15,16,17/E:(12,13)(14,15,16)/F:8,3,4,5,9,6,7,1,2,10,11,14,12,15,16,13,17/E:(14,15)/rA:33cCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;;s1s8;s9;d1;d2;;s2;;;s10d13s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s10;s14;s15;s16;/rC:-1.1714,2.2843,0;-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.8162,3.543,0;-.8645,3.236,0;-.5575,4.1877,0;-2.1491,2.0743,0;-3.7157,.8294,0;.6302,3.4201,0;-3.0122,-.7533,0;.2102,5.3755,0;1.3979,4.6078,0;.4202,4.3978,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.9697,3.0671,0;-1.6627,4.0188,0;-2.2921,3.6965,0;-.3886,3.0825,0;-.8929,4.5586,0;-3.4691,-.9564,0;.581,5.7108,0;1.7332,4.2369,0;

Duplicates CHEMBL110870_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.sdf

Formula	C₉H₁₆NO₆P
MW	265.2
InChIKey	FORHJELNQODCPU-NVPDBRRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.5181
PSA	133.74
MR	59.0236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.86937
PM7_Total_Energy_ev	-3458.56237
PM7_Electronic_Energy_ev	-21752.964
PM7_Dipole_Debye	3.03034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	248.8
PM7_COSMO_Volue_cubic_ang	289.21
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.439
PM7_Global_Hardness_ev	4.7195
PM7_Global_Softness_ev	0.2118868524208073
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.179875
PM7_Electrophilicity_ev	2.6788655842779954
OPENEYE_Name	(1~{R},2~{R})-2-[(2~{R})-2-(phosphonoamino)propanoyl]cyclopentanecarboxylic acid
SMILES	C(=O)(C1CCCC1C(=O)O)C(C)NP(=O)(O)O
Canonical_SMILES	O=C([C@@H]1CCC[C@H]1C(=O)O)[C@H](NP(=O)(O)O)C
InChI	1/C9H16NO6P/c1-5(10-17(14,15)16)8(11)6-3-2-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)(H3,10,14,15,16)/f/h10,12,14-15H
InChI_3D	1S/C9H16NO6P/c1-5(10-17(14,15)16)8(11)6-3-2-4-7(6)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)(H3,10,14,15,16)/t5-,6-,7-/m1/s1
AuxInfo	1/1/N:8,3,4,5,9,6,7,1,2,10,11,12,14,13,15,16,17/E:(12,13)(14,15,16)/F:8,3,4,5,9,6,7,1,2,10,11,14,12,15,16,13,17/E:(14,15)/rA:33cCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;;s1s8;s9;d1;d2;;s2;;;s10d13s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s10;s14;s15;s16;/rC:-1.1714,2.2843,0;-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.8162,3.543,0;-.8645,3.236,0;-.5575,4.1877,0;-2.1491,2.0743,0;-3.7157,.8294,0;.6302,3.4201,0;-3.0122,-.7533,0;.2102,5.3755,0;1.3979,4.6078,0;.4202,4.3978,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.9697,3.0671,0;-1.6627,4.0188,0;-2.2921,3.6965,0;-.3886,3.0825,0;-.8929,4.5586,0;-3.4691,-.9564,0;.581,5.7108,0;1.7332,4.2369,0;
Duplicates	CHEMBL110870_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110870_s0.sdf