CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112417_s0_p0 (13614)

Formula C₂₈H₄₄N₂O₅

MW 488.67

InChIKey UNLIOLURVUTCAJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 5.0769

PSA 79.31

MR 143.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.33675

PM7_Total_Energy_ev -5882.83461

PM7_Electronic_Energy_ev -59605.53714

PM7_Dipole_Debye 4.74032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 520.29

PM7_COSMO_Volue_cubic_ang 645.92

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.2423586459286367

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(2~{R})-2-methylpentyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CC(C)CCC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCC[C@H](C[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)C

InChI 1/C28H44N2O5/c1-5-8-13-29(14-9-6-2)26(31)18-30-17-22(21-11-12-24-25(16-21)35-19-34-24)27(28(32)33)23(30)15-20(4)10-7-3/h11-12,16,20,22-23,27H,5-10,13-15,17-19H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H44N2O5/c1-5-8-13-29(14-9-6-2)26(31)18-30-17-22(21-11-12-24-25(16-21)35-19-34-24)27(28(32)33)23(30)15-20(4)10-7-3/h11-12,16,20,22-23,27H,5-10,13-15,17-19H2,1-4H3,(H,32,33)/t20-,22-,23+,27-/m1/s1

AuxInfo 1/1/N:14,15,16,17,20,21,22,23,24,25,1,2,26,27,19,3,9,18,10,28,4,11,13,5,6,8,12,7,30,29,32,31,35,33,34/E:(1,2)(5,6)(8,9)(13,14)(32,33)/F:14,15,16,17,20,21,22,23,24,25,1,2,26,27,19,3,9,18,10,28,4,11,13,5,6,8,12,7,30,29,32,35,31,33,34/E:(1,2)(5,6)(8,9)(13,14)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s20;s21;s22;s23;s24;s17s19s25;s9s13s18;s8s26s27;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;4.5582,4.562,0;3.5563,2.831,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;3.6927,5.0629,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.1918,4.1974,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;4.8086,4.9947,0;4.3077,4.1292,0;4.9909,4.3115,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;3.9431,5.4956,0;3.2599,5.3134,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;2.759,4.4479,0;3.6245,3.9469,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;2.2581,3.5824,0;3.8719,.2707,0;

Duplicates CHEMBL112417_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.sdf

Formula	C₂₈H₄₄N₂O₅
MW	488.67
InChIKey	UNLIOLURVUTCAJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	5.0769
PSA	79.31
MR	143.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.33675
PM7_Total_Energy_ev	-5882.83461
PM7_Electronic_Energy_ev	-59605.53714
PM7_Dipole_Debye	4.74032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	520.29
PM7_COSMO_Volue_cubic_ang	645.92
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.2423586459286367
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(2~{R})-2-methylpentyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CC(C)CCC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCC[C@H](C[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)C
InChI	1/C28H44N2O5/c1-5-8-13-29(14-9-6-2)26(31)18-30-17-22(21-11-12-24-25(16-21)35-19-34-24)27(28(32)33)23(30)15-20(4)10-7-3/h11-12,16,20,22-23,27H,5-10,13-15,17-19H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H44N2O5/c1-5-8-13-29(14-9-6-2)26(31)18-30-17-22(21-11-12-24-25(16-21)35-19-34-24)27(28(32)33)23(30)15-20(4)10-7-3/h11-12,16,20,22-23,27H,5-10,13-15,17-19H2,1-4H3,(H,32,33)/t20-,22-,23+,27-/m1/s1
AuxInfo	1/1/N:14,15,16,17,20,21,22,23,24,25,1,2,26,27,19,3,9,18,10,28,4,11,13,5,6,8,12,7,30,29,32,31,35,33,34/E:(1,2)(5,6)(8,9)(13,14)(32,33)/F:14,15,16,17,20,21,22,23,24,25,1,2,26,27,19,3,9,18,10,28,4,11,13,5,6,8,12,7,30,29,32,35,31,33,34/E:(1,2)(5,6)(8,9)(13,14)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s20;s21;s22;s23;s24;s17s19s25;s9s13s18;s8s26s27;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;4.5582,4.562,0;3.5563,2.831,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;3.6927,5.0629,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.1918,4.1974,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;4.8086,4.9947,0;4.3077,4.1292,0;4.9909,4.3115,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;3.9431,5.4956,0;3.2599,5.3134,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;2.759,4.4479,0;3.6245,3.9469,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;2.2581,3.5824,0;3.8719,.2707,0;
Duplicates	CHEMBL112417_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p0.sdf