CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112054 (13179)

Formula C₂₆H₃₆N₄O₂

MW 436.6

InChIKey BYRJLHZCBZABOV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.437

PSA 80.99

MR 130.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.47825

PM7_Total_Energy_ev -5015.73644

PM7_Electronic_Energy_ev -48072.56228

PM7_Dipole_Debye 2.30636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 486.45

PM7_COSMO_Volue_cubic_ang 570.77

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.2423649855212355

OPENEYE_Name ~{N}-[(1~{R})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1~{H}-pyrrole-2-carboxamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N(CCCCC)CCCCC)NC(=O)c3ccc[nH]3

Canonical_SMILES CCCCCN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc[nH]1)CCCCC

InChI 1/C26H36N4O2/c1-3-5-9-16-30(17-10-6-4-2)26(32)24(29-25(31)23-14-11-15-27-23)18-20-19-28-22-13-8-7-12-21(20)22/h7-8,11-15,19,24,27-28H,3-6,9-10,16-18H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C26H36N4O2/c1-3-5-9-16-30(17-10-6-4-2)26(32)24(29-25(31)23-14-11-15-27-23)18-20-19-28-22-13-8-7-12-21(20)22/h7-8,11-15,19,24,27-28H,3-6,9-10,16-18H2,1-2H3,(H,29,31)/t24-/m1/s1

AuxInfo 1/1/N:15,16,18,19,20,21,1,2,22,23,3,4,5,6,7,24,25,17,8,10,9,11,12,26,13,14,28,27,29,30,31,32/E:(1,2)(3,4)(5,6)(9,10)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d8s9;d5s9;d6;s12;;;;s10;s15;s16;s18;s19;s20;s21;s22;s23;s14s17;s8s11;s7s12;s13s26;s14s24s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;0,1.0058,0;7.5789,-2.2663,0;.868,-.4978,0;.868,1.5138,0;6.7678,-2.8538,0;7.2688,-1.3157,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.957,-2.2659,0;5.0059,-2.5748,0;2.3607,-2.5236,0;5.8683,-6.8476,0;-2.6026,-5.0466,0;3.0028,-1.2636,0;5.1252,-6.1784,0;-1.6516,-4.7376,0;4.382,-5.5093,0;-.7005,-4.4287,0;3.6389,-4.8401,0;.2506,-4.1197,0;2.8958,-4.1709,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;6.2684,-1.3108,0;4.2628,-1.9057,0;2.1527,-3.5018,0;4.798,-3.553,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0544,-2.4209,0;.8677,-.9978,0;.868,2.0138,0;6.7677,-3.3538,0;7.5635,-.9117,0;3.7858,.5023,0;6.2029,-6.476,0;5.5337,-7.2191,0;6.2398,-7.1822,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;-3.0782,-5.2011,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7906,-6.55,0;5.4597,-5.8069,0;-1.4971,-5.2132,0;-1.8061,-4.2621,0;4.0475,-5.8808,0;4.7166,-5.1377,0;-.546,-4.9042,0;-.855,-3.9531,0;3.3043,-5.2116,0;3.9735,-4.4685,0;.0961,-3.6442,0;.4051,-4.5952,0;2.5612,-4.5425,0;3.2304,-3.7994,0;1.0472,-3.3352,0;1.3561,-4.2863,0;3.4662,-2.6902,0;2.8483,1.7924,0;5.9758,-.9054,0;4.3668,-1.4166,0;

Duplicates CHEMBL112054

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.sdf

Formula	C₂₆H₃₆N₄O₂
MW	436.6
InChIKey	BYRJLHZCBZABOV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.437
PSA	80.99
MR	130.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.47825
PM7_Total_Energy_ev	-5015.73644
PM7_Electronic_Energy_ev	-48072.56228
PM7_Dipole_Debye	2.30636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	486.45
PM7_COSMO_Volue_cubic_ang	570.77
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.2423649855212355
OPENEYE_Name	~{N}-[(1~{R})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N(CCCCC)CCCCC)NC(=O)c3ccc[nH]3
Canonical_SMILES	CCCCCN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc[nH]1)CCCCC
InChI	1/C26H36N4O2/c1-3-5-9-16-30(17-10-6-4-2)26(32)24(29-25(31)23-14-11-15-27-23)18-20-19-28-22-13-8-7-12-21(20)22/h7-8,11-15,19,24,27-28H,3-6,9-10,16-18H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C26H36N4O2/c1-3-5-9-16-30(17-10-6-4-2)26(32)24(29-25(31)23-14-11-15-27-23)18-20-19-28-22-13-8-7-12-21(20)22/h7-8,11-15,19,24,27-28H,3-6,9-10,16-18H2,1-2H3,(H,29,31)/t24-/m1/s1
AuxInfo	1/1/N:15,16,18,19,20,21,1,2,22,23,3,4,5,6,7,24,25,17,8,10,9,11,12,26,13,14,28,27,29,30,31,32/E:(1,2)(3,4)(5,6)(9,10)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d8s9;d5s9;d6;s12;;;;s10;s15;s16;s18;s19;s20;s21;s22;s23;s14s17;s8s11;s7s12;s13s26;s14s24s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;0,1.0058,0;7.5789,-2.2663,0;.868,-.4978,0;.868,1.5138,0;6.7678,-2.8538,0;7.2688,-1.3157,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.957,-2.2659,0;5.0059,-2.5748,0;2.3607,-2.5236,0;5.8683,-6.8476,0;-2.6026,-5.0466,0;3.0028,-1.2636,0;5.1252,-6.1784,0;-1.6516,-4.7376,0;4.382,-5.5093,0;-.7005,-4.4287,0;3.6389,-4.8401,0;.2506,-4.1197,0;2.8958,-4.1709,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;6.2684,-1.3108,0;4.2628,-1.9057,0;2.1527,-3.5018,0;4.798,-3.553,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0544,-2.4209,0;.8677,-.9978,0;.868,2.0138,0;6.7677,-3.3538,0;7.5635,-.9117,0;3.7858,.5023,0;6.2029,-6.476,0;5.5337,-7.2191,0;6.2398,-7.1822,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;-3.0782,-5.2011,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7906,-6.55,0;5.4597,-5.8069,0;-1.4971,-5.2132,0;-1.8061,-4.2621,0;4.0475,-5.8808,0;4.7166,-5.1377,0;-.546,-4.9042,0;-.855,-3.9531,0;3.3043,-5.2116,0;3.9735,-4.4685,0;.0961,-3.6442,0;.4051,-4.5952,0;2.5612,-4.5425,0;3.2304,-3.7994,0;1.0472,-3.3352,0;1.3561,-4.2863,0;3.4662,-2.6902,0;2.8483,1.7924,0;5.9758,-.9054,0;4.3668,-1.4166,0;
Duplicates	CHEMBL112054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112054.sdf