CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109178_s0 (9841)

Formula C₂₄H₂₉N₂O₇P

MW 488.48

InChIKey MEDACFPWUJRLOU-UBYHYBMUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.3702

PSA 143.05

MR 129.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.47531

PM7_Total_Energy_ev -5957.25373

PM7_Electronic_Energy_ev -57408.99553

PM7_Dipole_Debye 4.34882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 422.7

PM7_COSMO_Volue_cubic_ang 578.34

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.729026967930029

OPENEYE_Name (2~{R})-1-[(2~{R})-2-[[(1~{R})-1-benzamido-3-phenyl-propyl]-hydroxy-phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)NC(CCc2ccccc2)P(=O)(O)OC(C(=O)N3CCCC3C(=O)O)C

Canonical_SMILES O=C(N1CCC[C@@H]1C(=O)O)[C@H](O[P@](=O)([C@@H](NC(=O)c1ccccc1)CCc1ccccc1)O)C

InChI 1/C24H29N2O7P/c1-17(23(28)26-16-8-13-20(26)24(29)30)33-34(31,32)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,25,27)(H,29,30)(H,31,32)/f/h25,29,31H

InChI_3D 1S/C24H29N2O7P/c1-17(23(28)26-16-8-13-20(26)24(29)30)33-34(31,32)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,25,27)(H,29,30)(H,31,32)/t17-,20-,21-/m1/s1

AuxInfo 1/1/N:20,2,1,5,6,3,4,16,9,10,7,8,17,21,22,18,23,12,11,19,24,13,15,14,26,25,27,29,28,31,30,32,33,34/E:(4,5)(6,7)(9,10)(11,12)(29,30)(31,32)/F:20,2,1,5,6,3,4,16,9,10,7,8,17,21,22,18,23,12,11,19,24,13,15,14,26,25,27,29,31,28,32,30,33,34/E:(4,5)(6,7)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s14s17;;s12;s21;s15s20;s22;s15s18s19;s13s24;d13;d14;d15;;s14;;s23;s24d30s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s31;s32;/rC:2.6271,9.9831,0;5.4715,3.1431,0;3.1309,9.1192,0;1.627,9.9844,0;4.6076,2.6392,0;5.4728,4.1431,0;2.6297,8.2479,0;1.1258,9.1131,0;3.7363,3.1405,0;4.6015,4.6444,0;1.6245,8.2405,0;3.7289,4.1456,0;1.1259,7.3737,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;2.8621,4.6443,0;1.9953,5.143,0;-.3675,3.0413,0;1.1285,5.6416,0;.5008,1.5426,0;1.6272,6.5084,0;.1259,7.3722,0;3.7208,.8236,0;1.3645,3.0439,0;1.4966,4.2762,0;3.0136,-.7575,0;-.237,5.2735,0;.1312,3.9081,0;.6298,4.7749,0;2.8764,10.4165,0;5.9049,2.8937,0;3.6309,9.1207,0;1.377,10.4174,0;4.6091,2.1392,0;5.9058,4.3931,0;2.8816,7.8161,0;.6258,9.1139,0;3.3045,2.8886,0;4.6023,5.1444,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;2.6127,4.2109,0;3.1114,5.0777,0;1.746,4.7096,0;2.2446,5.5764,0;-.6169,2.6079,0;.6951,5.891,0;2.1272,6.5092,0;3.47,-.9616,0;-.6696,5.0229,0;

Duplicates CHEMBL109178_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.sdf

Formula	C₂₄H₂₉N₂O₇P
MW	488.48
InChIKey	MEDACFPWUJRLOU-UBYHYBMUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.3702
PSA	143.05
MR	129.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.47531
PM7_Total_Energy_ev	-5957.25373
PM7_Electronic_Energy_ev	-57408.99553
PM7_Dipole_Debye	4.34882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	422.7
PM7_COSMO_Volue_cubic_ang	578.34
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.729026967930029
OPENEYE_Name	(2~{R})-1-[(2~{R})-2-[[(1~{R})-1-benzamido-3-phenyl-propyl]-hydroxy-phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)NC(CCc2ccccc2)P(=O)(O)OC(C(=O)N3CCCC3C(=O)O)C
Canonical_SMILES	O=C(N1CCC[C@@H]1C(=O)O)[C@H](O[P@](=O)([C@@H](NC(=O)c1ccccc1)CCc1ccccc1)O)C
InChI	1/C24H29N2O7P/c1-17(23(28)26-16-8-13-20(26)24(29)30)33-34(31,32)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,25,27)(H,29,30)(H,31,32)/f/h25,29,31H
InChI_3D	1S/C24H29N2O7P/c1-17(23(28)26-16-8-13-20(26)24(29)30)33-34(31,32)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,25,27)(H,29,30)(H,31,32)/t17-,20-,21-/m1/s1
AuxInfo	1/1/N:20,2,1,5,6,3,4,16,9,10,7,8,17,21,22,18,23,12,11,19,24,13,15,14,26,25,27,29,28,31,30,32,33,34/E:(4,5)(6,7)(9,10)(11,12)(29,30)(31,32)/F:20,2,1,5,6,3,4,16,9,10,7,8,17,21,22,18,23,12,11,19,24,13,15,14,26,25,27,29,31,28,32,30,33,34/E:(4,5)(6,7)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s14s17;;s12;s21;s15s20;s22;s15s18s19;s13s24;d13;d14;d15;;s14;;s23;s24d30s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s31;s32;/rC:2.6271,9.9831,0;5.4715,3.1431,0;3.1309,9.1192,0;1.627,9.9844,0;4.6076,2.6392,0;5.4728,4.1431,0;2.6297,8.2479,0;1.1258,9.1131,0;3.7363,3.1405,0;4.6015,4.6444,0;1.6245,8.2405,0;3.7289,4.1456,0;1.1259,7.3737,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;2.8621,4.6443,0;1.9953,5.143,0;-.3675,3.0413,0;1.1285,5.6416,0;.5008,1.5426,0;1.6272,6.5084,0;.1259,7.3722,0;3.7208,.8236,0;1.3645,3.0439,0;1.4966,4.2762,0;3.0136,-.7575,0;-.237,5.2735,0;.1312,3.9081,0;.6298,4.7749,0;2.8764,10.4165,0;5.9049,2.8937,0;3.6309,9.1207,0;1.377,10.4174,0;4.6091,2.1392,0;5.9058,4.3931,0;2.8816,7.8161,0;.6258,9.1139,0;3.3045,2.8886,0;4.6023,5.1444,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;2.6127,4.2109,0;3.1114,5.0777,0;1.746,4.7096,0;2.2446,5.5764,0;-.6169,2.6079,0;.6951,5.891,0;2.1272,6.5092,0;3.47,-.9616,0;-.6696,5.0229,0;
Duplicates	CHEMBL109178_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109178_s0.sdf