CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109390_p0 (10081)

Formula C₂₉H₃₁N₅O₃

MW 497.6

InChIKey XRZTZWCPHAJWJQ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0541

PSA 124.34

MR 146.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.19842

PM7_Total_Energy_ev -5797.66631

PM7_Electronic_Energy_ev -62945.91358

PM7_Dipole_Debye 4.52216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 411.37

PM7_COSMO_Volue_cubic_ang 618.22

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.6144645061728395

OPENEYE_Name (3~{S})-2-[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-~{N}-(1~{H}-benzimidazol-2-ylmethyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc2c(c1)CC(N(C2)C(=O)C(Cc3c(cc(cc3C)O)C)N)C(=O)NCc4nc5ccccc5[nH]4

Canonical_SMILES Oc1cc(C)c(c(c1)C)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1[nH]c2c(n1)cccc2)N

InChI 1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/f/h31-32H

InChI_3D 1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,9,10,22,27,28,23,13,14,11,12,18,15,29,16,17,24,19,20,21,33,34,30,31,32,37,35,36/E:(1,2)(5,6)(9,10)(11,12)(17,18)(24,25)(32,33)/F:25,26,1,2,4,3,5,6,8,7,9,10,22,27,28,23,13,14,11,12,18,15,29,17,16,24,19,20,21,33,34,31,30,32,37,35,36/E:(1,2)(11,12)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d9;s10;s13d14;d7;d8s16;s9d10;;;;s11;s12;s20s22;s13;s14;s15;s19;s21s27;s16d19;s17s19;s21s23s24;s29;s20s28;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s33;s33;s34;s37;/rC:;0,1.0089,0;2.8007,-5.3916,0;3.7441,-5.7404,0;.8707,-.4993,0;.8707,1.5185,0;2.6347,-4.4048,0;4.5215,-5.1025,0;4.1615,6.3756,0;5.8965,6.3663,0;1.7371,0,0;1.7414,1.0089,0;4.1562,5.3704,0;5.8911,5.3611,0;5.021,4.8683,0;3.4015,-3.7629,0;4.3461,-4.1122,0;5.0317,6.8786,0;4.4113,-2.4839,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.2882,4.8737,0;6.7537,4.8553,0;5.0157,3.8683,0;4.7581,-1.546,0;5.0103,2.8683,0;3.4417,-2.7566,0;4.97,-3.3217,0;3.4848,1.0014,0;6.0103,2.863,0;5.105,-.6081,0;4.8131,1.0992,0;5.8683,1.3637,0;5.037,7.8786,0;-.4326,-.2506,0;-.4338,1.2576,0;2.4156,-5.7105,0;3.8269,-6.2335,0;.8712,-.9993,0;.8707,2.0185,0;2.1657,-4.2317,0;4.9904,-5.2759,0;3.7291,6.6266,0;6.3316,6.6127,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.5365,4.4398,0;3.0399,5.3077,0;2.8542,4.6254,0;6.5008,4.424,0;7.0067,5.2866,0;7.1851,4.6023,0;5.5157,3.8656,0;4.5157,3.8709,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5103,2.871,0;5.4696,-3.3417,0;6.258,2.4286,0;6.2626,3.2946,0;5.5979,-.5238,0;4.6054,8.1309,0;

Duplicates CHEMBL109390_p0;CHEMBL3758292_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.sdf

Formula	C₂₉H₃₁N₅O₃
MW	497.6
InChIKey	XRZTZWCPHAJWJQ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0541
PSA	124.34
MR	146.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.19842
PM7_Total_Energy_ev	-5797.66631
PM7_Electronic_Energy_ev	-62945.91358
PM7_Dipole_Debye	4.52216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	411.37
PM7_COSMO_Volue_cubic_ang	618.22
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.6144645061728395
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-~{N}-(1~{H}-benzimidazol-2-ylmethyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)C(Cc3c(cc(cc3C)O)C)N)C(=O)NCc4nc5ccccc5[nH]4
Canonical_SMILES	Oc1cc(C)c(c(c1)C)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1[nH]c2c(n1)cccc2)N
InChI	1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/f/h31-32H
InChI_3D	1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,9,10,22,27,28,23,13,14,11,12,18,15,29,16,17,24,19,20,21,33,34,30,31,32,37,35,36/E:(1,2)(5,6)(9,10)(11,12)(17,18)(24,25)(32,33)/F:25,26,1,2,4,3,5,6,8,7,9,10,22,27,28,23,13,14,11,12,18,15,29,17,16,24,19,20,21,33,34,31,30,32,37,35,36/E:(1,2)(11,12)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d9;s10;s13d14;d7;d8s16;s9d10;;;;s11;s12;s20s22;s13;s14;s15;s19;s21s27;s16d19;s17s19;s21s23s24;s29;s20s28;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s33;s33;s34;s37;/rC:;0,1.0089,0;2.8007,-5.3916,0;3.7441,-5.7404,0;.8707,-.4993,0;.8707,1.5185,0;2.6347,-4.4048,0;4.5215,-5.1025,0;4.1615,6.3756,0;5.8965,6.3663,0;1.7371,0,0;1.7414,1.0089,0;4.1562,5.3704,0;5.8911,5.3611,0;5.021,4.8683,0;3.4015,-3.7629,0;4.3461,-4.1122,0;5.0317,6.8786,0;4.4113,-2.4839,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.2882,4.8737,0;6.7537,4.8553,0;5.0157,3.8683,0;4.7581,-1.546,0;5.0103,2.8683,0;3.4417,-2.7566,0;4.97,-3.3217,0;3.4848,1.0014,0;6.0103,2.863,0;5.105,-.6081,0;4.8131,1.0992,0;5.8683,1.3637,0;5.037,7.8786,0;-.4326,-.2506,0;-.4338,1.2576,0;2.4156,-5.7105,0;3.8269,-6.2335,0;.8712,-.9993,0;.8707,2.0185,0;2.1657,-4.2317,0;4.9904,-5.2759,0;3.7291,6.6266,0;6.3316,6.6127,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.5365,4.4398,0;3.0399,5.3077,0;2.8542,4.6254,0;6.5008,4.424,0;7.0067,5.2866,0;7.1851,4.6023,0;5.5157,3.8656,0;4.5157,3.8709,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5103,2.871,0;5.4696,-3.3417,0;6.258,2.4286,0;6.2626,3.2946,0;5.5979,-.5238,0;4.6054,8.1309,0;
Duplicates	CHEMBL109390_p0;CHEMBL3758292_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p0.sdf