CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110904_p7 (11804)

Formula C₂₈H₄₂N₂O₅

MW 486.65

InChIKey BCPQVTLHLOKUSN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

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 2.37

logP 5.2112

PSA 80.51

MR 143.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.30564

PM7_Total_Energy_ev -5854.23829

PM7_Electronic_Energy_ev -59135.30469

PM7_Dipole_Debye 10.72249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 514.29

PM7_COSMO_Volue_cubic_ang 640.09

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.3769147797959693

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{E})-3-methylpent-3-enyl]pyrrolidin-1-ium-3-carboxylate

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

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

InChI 1/C28H42N2O5/c1-5-8-14-29(15-9-6-2)26(31)18-30-17-22(21-11-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)12-10-20(4)7-3/h7,11,13,16,22-23,27H,5-6,8-10,12,14-15,17-19H2,1-4H3,(H,32,33)/f/h30H

InChI_3D 1S/C28H42N2O5/c1-5-8-14-29(15-9-6-2)26(31)18-30-17-22(21-11-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)12-10-20(4)7-3/h7,11,13,16,22-23,27H,5-6,8-10,12,14-15,17-19H2,1-4H3,(H,32,33)/p+1/b20-7+/t22-,23+,27-/m1/s1

AuxInfo 1/1/N:18,19,16,17,23,24,7,25,26,20,1,22,2,27,28,3,11,21,12,8,4,13,15,5,6,10,14,9,30,29,32,31,35,33,34/E:(1,2)(5,6)(8,9)(14,15)(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;s8;;;s8;s10;s15s20;s18;s19;s23;s24;s25;s26;s11s15s21;s10s27s28;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;2.6927,5.064,0;3.1918,4.1974,0;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;1.6927,5.065,0;4.1918,4.1963,0;-5.0044,6.339,0;-3.5492,-.4347,0;2.6908,3.3319,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.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;2.9431,5.4967,0;-.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;1.6932,5.565,0;1.6921,4.565,0;1.1927,5.0656,0;4.1923,4.6963,0;4.1912,3.6963,0;4.6918,4.1958,0;-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;3.1236,3.0814,0;2.2581,3.5824,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.6227,2.216,0;1.7572,2.7169,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL110904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.sdf

Formula	C₂₈H₄₂N₂O₅
MW	486.65
InChIKey	BCPQVTLHLOKUSN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
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	2.37
logP	5.2112
PSA	80.51
MR	143.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.30564
PM7_Total_Energy_ev	-5854.23829
PM7_Electronic_Energy_ev	-59135.30469
PM7_Dipole_Debye	10.72249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	514.29
PM7_COSMO_Volue_cubic_ang	640.09
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.3769147797959693
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{E})-3-methylpent-3-enyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCC(=CC)C)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CC/C(=C/C)/C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C28H42N2O5/c1-5-8-14-29(15-9-6-2)26(31)18-30-17-22(21-11-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)12-10-20(4)7-3/h7,11,13,16,22-23,27H,5-6,8-10,12,14-15,17-19H2,1-4H3,(H,32,33)/f/h30H
InChI_3D	1S/C28H42N2O5/c1-5-8-14-29(15-9-6-2)26(31)18-30-17-22(21-11-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)12-10-20(4)7-3/h7,11,13,16,22-23,27H,5-6,8-10,12,14-15,17-19H2,1-4H3,(H,32,33)/p+1/b20-7+/t22-,23+,27-/m1/s1
AuxInfo	1/1/N:18,19,16,17,23,24,7,25,26,20,1,22,2,27,28,3,11,21,12,8,4,13,15,5,6,10,14,9,30,29,32,31,35,33,34/E:(1,2)(5,6)(8,9)(14,15)(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;s8;;;s8;s10;s15s20;s18;s19;s23;s24;s25;s26;s11s15s21;s10s27s28;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;2.6927,5.064,0;3.1918,4.1974,0;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;1.6927,5.065,0;4.1918,4.1963,0;-5.0044,6.339,0;-3.5492,-.4347,0;2.6908,3.3319,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.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;2.9431,5.4967,0;-.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;1.6932,5.565,0;1.6921,4.565,0;1.1927,5.0656,0;4.1923,4.6963,0;4.1912,3.6963,0;4.6918,4.1958,0;-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;3.1236,3.0814,0;2.2581,3.5824,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.6227,2.216,0;1.7572,2.7169,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL110904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110904_p7.sdf