CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109206_p0 (9876)

Formula C₂₉H₄₁N₃O₅

MW 511.66

InChIKey PTWHEHNWQHTLPY-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.31

logP 4.2219

PSA 84.24

MR 147.687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.74722

PM7_Total_Energy_ev -6150.2917

PM7_Electronic_Energy_ev -63287.03912

PM7_Dipole_Debye 2.09578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 531.8

PM7_COSMO_Volue_cubic_ang 661.55

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.0729362262422715

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

SMILES c1cc(n(c1)C)CCC2C(C(CN2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)O

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc1cccn1C)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,28-/m1/s1

AuxInfo 1/1/N:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,33,37,35,36/E:(1,2)(4,5)(6,7)(15,16)(34,35)/F:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,37,33,35,36/E:(1,2)(4,5)(6,7)(15,16)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;;s7s13;s11s15;s16;;;;s10;s12;s17s21;s18;s19;s24;s25;s26;s27;s6s10s20;s13s17s22;s12s28s29;d11;d12;s8s14;s9s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:;8.7208,.2804,0;9.5885,-.2281,0;1.0015,0,0;9.5898,1.7835,0;-.3065,.9518,0;8.7215,1.2862,0;10.4568,.2792,0;10.4575,1.2863,0;1.3133,.9518,0;5.4379,4.2526,0;3.9655,-.6923,0;6.7984,1.2521,0;12.007,.7818,0;7.2078,2.1644,0;6.4638,2.8348,0;5.595,2.3364,0;1.6026,-4.6187,0;8.1892,-2.4699,0;.4993,2.5426,0;2.9784,1.4902,0;4.6337,.0517,0;3.9299,1.7979,0;2.2709,-3.8748,0;7.2108,-2.2632,0;2.9391,-3.1308,0;6.2324,-2.0564,0;3.6074,-2.3869,0;5.254,-1.8497,0;.5008,1.5426,0;5.8032,1.3536,0;4.2756,-1.6429,0;5.8464,5.1653,0;2.9871,-.4855,0;11.4144,-.0324,0;11.4155,1.597,0;4.4432,4.15,0;-.2944,-.4041,0;8.2869,.032,0;9.5881,-.7281,0;1.2949,-.4049,0;9.5899,2.2835,0;-.7821,1.1061,0;7.2738,1.0972,0;6.695,.7629,0;12.3783,.4469,0;12.3788,1.1161,0;7.5022,2.5685,0;6.8357,3.1689,0;5.3926,2.7936,0;1.9746,-4.9528,0;1.2307,-4.2846,0;1.2685,-4.9907,0;8.0858,-2.9591,0;8.2926,-1.9807,0;8.6784,-2.5733,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.8246,1.966,0;3.1322,1.0145,0;4.2618,.3858,0;5.0057,-.2824,0;4.0837,1.3222,0;3.7761,2.2737,0;2.6429,-4.2089,0;1.8989,-3.5406,0;7.3142,-1.774,0;7.1074,-2.7524,0;3.3111,-3.4649,0;2.5672,-2.7967,0;6.3358,-1.5672,0;6.129,-2.5456,0;3.9794,-2.721,0;3.2354,-2.0528,0;5.3574,-1.3605,0;5.1506,-2.3389,0;4.1501,4.555,0;

Duplicates CHEMBL109206_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.sdf

Formula	C₂₉H₄₁N₃O₅
MW	511.66
InChIKey	PTWHEHNWQHTLPY-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.31
logP	4.2219
PSA	84.24
MR	147.687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.74722
PM7_Total_Energy_ev	-6150.2917
PM7_Electronic_Energy_ev	-63287.03912
PM7_Dipole_Debye	2.09578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	531.8
PM7_COSMO_Volue_cubic_ang	661.55
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.0729362262422715
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc(n(c1)C)CCC2C(C(CN2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)O
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc1cccn1C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,28-/m1/s1
AuxInfo	1/1/N:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,33,37,35,36/E:(1,2)(4,5)(6,7)(15,16)(34,35)/F:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,37,33,35,36/E:(1,2)(4,5)(6,7)(15,16)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;;s7s13;s11s15;s16;;;;s10;s12;s17s21;s18;s19;s24;s25;s26;s27;s6s10s20;s13s17s22;s12s28s29;d11;d12;s8s14;s9s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:;8.7208,.2804,0;9.5885,-.2281,0;1.0015,0,0;9.5898,1.7835,0;-.3065,.9518,0;8.7215,1.2862,0;10.4568,.2792,0;10.4575,1.2863,0;1.3133,.9518,0;5.4379,4.2526,0;3.9655,-.6923,0;6.7984,1.2521,0;12.007,.7818,0;7.2078,2.1644,0;6.4638,2.8348,0;5.595,2.3364,0;1.6026,-4.6187,0;8.1892,-2.4699,0;.4993,2.5426,0;2.9784,1.4902,0;4.6337,.0517,0;3.9299,1.7979,0;2.2709,-3.8748,0;7.2108,-2.2632,0;2.9391,-3.1308,0;6.2324,-2.0564,0;3.6074,-2.3869,0;5.254,-1.8497,0;.5008,1.5426,0;5.8032,1.3536,0;4.2756,-1.6429,0;5.8464,5.1653,0;2.9871,-.4855,0;11.4144,-.0324,0;11.4155,1.597,0;4.4432,4.15,0;-.2944,-.4041,0;8.2869,.032,0;9.5881,-.7281,0;1.2949,-.4049,0;9.5899,2.2835,0;-.7821,1.1061,0;7.2738,1.0972,0;6.695,.7629,0;12.3783,.4469,0;12.3788,1.1161,0;7.5022,2.5685,0;6.8357,3.1689,0;5.3926,2.7936,0;1.9746,-4.9528,0;1.2307,-4.2846,0;1.2685,-4.9907,0;8.0858,-2.9591,0;8.2926,-1.9807,0;8.6784,-2.5733,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.8246,1.966,0;3.1322,1.0145,0;4.2618,.3858,0;5.0057,-.2824,0;4.0837,1.3222,0;3.7761,2.2737,0;2.6429,-4.2089,0;1.8989,-3.5406,0;7.3142,-1.774,0;7.1074,-2.7524,0;3.3111,-3.4649,0;2.5672,-2.7967,0;6.3358,-1.5672,0;6.129,-2.5456,0;3.9794,-2.721,0;3.2354,-2.0528,0;5.3574,-1.3605,0;5.1506,-2.3389,0;4.1501,4.555,0;
Duplicates	CHEMBL109206_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p0.sdf