CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112417_s0_p7 (13615)

Formula C₂₈H₄₄N₂O₅

MW 488.67

InChIKey UNLIOLURVUTCAJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 2

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 3.49

logP 5.2911

PSA 80.51

MR 144.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.82453

PM7_Total_Energy_ev -5881.70866

PM7_Electronic_Energy_ev -60931.1994

PM7_Dipole_Debye 10.46188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 503.57

PM7_COSMO_Volue_cubic_ang 645.25

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.4667277130631167

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(C)CCC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCC[C@H](C[C@@H]1[N@H+](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/h30H

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)/p+1/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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.8179,5.2793,0;1.4497,3.1837,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;3.317,4.4138,0;-3.6629,4.8556,0;-2.9353,1.4688,0;2.8161,3.5483,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.3151,2.6828,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.247,1.5668,0;1.3815,2.0678,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;2.8842,4.6642,0;3.7497,4.1633,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.3833,3.7987,0;3.2488,3.2978,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;2.7479,2.4323,0;.835,1.9145,0;

Duplicates CHEMBL112417_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.sdf

Formula	C₂₈H₄₄N₂O₅
MW	488.67
InChIKey	UNLIOLURVUTCAJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	2
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	3.49
logP	5.2911
PSA	80.51
MR	144.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.82453
PM7_Total_Energy_ev	-5881.70866
PM7_Electronic_Energy_ev	-60931.1994
PM7_Dipole_Debye	10.46188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	503.57
PM7_COSMO_Volue_cubic_ang	645.25
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.4667277130631167
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(C)CCC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCC[C@H](C[C@@H]1[N@H+](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/h30H
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)/p+1/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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.8179,5.2793,0;1.4497,3.1837,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;3.317,4.4138,0;-3.6629,4.8556,0;-2.9353,1.4688,0;2.8161,3.5483,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.3151,2.6828,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.247,1.5668,0;1.3815,2.0678,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;2.8842,4.6642,0;3.7497,4.1633,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.3833,3.7987,0;3.2488,3.2978,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;2.7479,2.4323,0;.835,1.9145,0;
Duplicates	CHEMBL112417_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112417_s0_p7.sdf