CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188893_s0 (103172)

Formula C₁₅H₂₂NO₆P

MW 343.32

InChIKey HUVAKZXWHQIPDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.2415

PSA 95.11

MR 87.8413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.6304

PM7_Total_Energy_ev -4272.95363

PM7_Electronic_Energy_ev -30791.60417

PM7_Dipole_Debye 5.31156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 358.39

PM7_COSMO_Volue_cubic_ang 402.18

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.508354794229953

OPENEYE_Name (3~{R},5~{R})-1-benzyloxy-3-diethoxyphosphoryl-5-hydroxy-pyrrolidin-2-one

SMILES c1ccc(cc1)CON2C(=O)C(CC2O)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H]1C[C@H](N(C1=O)OCc1ccccc1)O)OCC

InChI 1/C15H22NO6P/c1-3-21-23(19,22-4-2)13-10-14(17)16(15(13)18)20-11-12-8-6-5-7-9-12/h5-9,13-14,17H,3-4,10-11H2,1-2H3

InChI_3D 1S/C15H22NO6P/c1-3-21-23(19,22-4-2)13-10-14(17)16(15(13)18)20-11-12-8-6-5-7-9-12/h5-9,13-14,17H,3-4,10-11H2,1-2H3/t13-,14-/m1/s1

AuxInfo 1/0/N:11,12,14,15,1,2,3,4,5,8,13,6,9,10,7,16,19,17,18,20,21,22,23/E:(1,2)(3,4)(6,7)(8,9)(21,22)/rA:45cCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;;;s6;s11;s12;s7s10;d7;;s10;s13s16;s14;s15;s9d18s21s22;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;/rC:-3.9784,4.5425,0;-3.9798,3.5425,0;-3.1146,5.0463,0;-3.1085,3.0412,0;-2.2433,4.5451,0;-2.2358,3.54,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;-3.8817,-1.3056,0;-.5869,-3.9785,0;-1.369,3.0413,0;-2.8871,-1.2019,0;-.6905,-2.9838,0;-.5007,1.5426,0;-2.2592,1.2604,0;.0968,-.891,0;.8127,1.8173,0;-.5022,2.5426,0;-1.8925,-1.0983,0;-.7942,-1.9892,0;-.8978,-.9946,0;-4.4118,4.7918,0;-4.4128,3.2924,0;-3.1161,5.5463,0;-3.1092,2.5412,0;-1.8114,4.797,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;-3.9335,-.8083,0;-3.8299,-1.8029,0;-4.379,-1.3574,0;-.0896,-3.9266,0;-1.0842,-4.0303,0;-.535,-4.4758,0;-1.6184,2.6079,0;-1.1197,3.4747,0;-2.9389,-.7046,0;-2.8352,-1.6992,0;-1.1878,-3.0357,0;-.1932,-2.932,0;1.3127,1.8168,0;

Duplicates ChEBI188893_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.sdf

Formula	C₁₅H₂₂NO₆P
MW	343.32
InChIKey	HUVAKZXWHQIPDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.2415
PSA	95.11
MR	87.8413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.6304
PM7_Total_Energy_ev	-4272.95363
PM7_Electronic_Energy_ev	-30791.60417
PM7_Dipole_Debye	5.31156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	358.39
PM7_COSMO_Volue_cubic_ang	402.18
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.508354794229953
OPENEYE_Name	(3~{R},5~{R})-1-benzyloxy-3-diethoxyphosphoryl-5-hydroxy-pyrrolidin-2-one
SMILES	c1ccc(cc1)CON2C(=O)C(CC2O)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H]1C[C@H](N(C1=O)OCc1ccccc1)O)OCC
InChI	1/C15H22NO6P/c1-3-21-23(19,22-4-2)13-10-14(17)16(15(13)18)20-11-12-8-6-5-7-9-12/h5-9,13-14,17H,3-4,10-11H2,1-2H3
InChI_3D	1S/C15H22NO6P/c1-3-21-23(19,22-4-2)13-10-14(17)16(15(13)18)20-11-12-8-6-5-7-9-12/h5-9,13-14,17H,3-4,10-11H2,1-2H3/t13-,14-/m1/s1
AuxInfo	1/0/N:11,12,14,15,1,2,3,4,5,8,13,6,9,10,7,16,19,17,18,20,21,22,23/E:(1,2)(3,4)(6,7)(8,9)(21,22)/rA:45cCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;;;s6;s11;s12;s7s10;d7;;s10;s13s16;s14;s15;s9d18s21s22;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;/rC:-3.9784,4.5425,0;-3.9798,3.5425,0;-3.1146,5.0463,0;-3.1085,3.0412,0;-2.2433,4.5451,0;-2.2358,3.54,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;-3.8817,-1.3056,0;-.5869,-3.9785,0;-1.369,3.0413,0;-2.8871,-1.2019,0;-.6905,-2.9838,0;-.5007,1.5426,0;-2.2592,1.2604,0;.0968,-.891,0;.8127,1.8173,0;-.5022,2.5426,0;-1.8925,-1.0983,0;-.7942,-1.9892,0;-.8978,-.9946,0;-4.4118,4.7918,0;-4.4128,3.2924,0;-3.1161,5.5463,0;-3.1092,2.5412,0;-1.8114,4.797,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;-3.9335,-.8083,0;-3.8299,-1.8029,0;-4.379,-1.3574,0;-.0896,-3.9266,0;-1.0842,-4.0303,0;-.535,-4.4758,0;-1.6184,2.6079,0;-1.1197,3.4747,0;-2.9389,-.7046,0;-2.8352,-1.6992,0;-1.1878,-3.0357,0;-.1932,-2.932,0;1.3127,1.8168,0;
Duplicates	ChEBI188893_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188893_s0.sdf