CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109390_p7 (10082)

Formula C₂₉H₃₂N₅O₃

MW 498.6

InChIKey XRZTZWCPHAJWJQ-LCCLXMCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.637

PSA 125.96

MR 147.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.36544

PM7_Total_Energy_ev -5804.53448

PM7_Electronic_Energy_ev -60282.74254

PM7_Dipole_Debye 10.29549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -3.894

PM7_COSMO_Area_square_ang 457.94

PM7_COSMO_Volue_cubic_ang 622.54

PM7_Electron_Affinity_ev 3.894

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -7.577

PM7_Electronigativity_ev 7.577

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 7.794044121639968

OPENEYE_Name [(1~{S})-2-[(3~{S})-3-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)CC(N(C2)C(=O)C(Cc3c(cc(cc3C)O)C)[NH3+])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)[NH3+]

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)/p+1/fC29H32N5O3/h30-32H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0089,0;3.7424,-5.7399,0;2.799,-5.3909,0;.8707,-.4993,0;.8707,1.5185,0;4.5105,-5.0985,0;2.6238,-4.4006,0;8.5083,1.9821,0;8.5176,3.7171,0;1.7371,0,0;1.7414,1.0089,0;7.5032,1.9875,0;7.5124,3.7225,0;7.0103,2.8576,0;4.3459,-4.1121,0;3.4013,-3.7628,0;9.0207,2.8469,0;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;6.6179,.4779,0;7.0158,4.5904,0;6.0103,2.863,0;4.7581,-1.546,0;5.0103,2.8683,0;4.9701,-3.3218,0;3.4419,-2.7566,0;3.4848,1.0014,0;5.0157,3.8683,0;5.105,-.6081,0;4.8131,1.0992,0;5.8683,1.3637,0;10.0207,2.8416,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8273,-6.2326,0;2.4153,-5.7115,0;.8712,-.9993,0;.8707,2.0185,0;4.9793,-5.2722,0;2.1549,-4.2272,0;8.7548,1.5471,0;8.7686,4.1495,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;6.1866,.7308,0;7.0492,.225,0;6.365,.0466,0;6.5818,4.3421,0;7.4498,4.8387,0;6.7675,5.0244,0;6.013,3.3629,0;6.0076,2.363,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5103,2.871,0;3.0495,-2.4467,0;5.5157,3.8656,0;4.5157,3.8709,0;5.5979,-.5238,0;10.2683,2.4072,0;5.0183,4.3683,0;

Duplicates CHEMBL109390_p7;CHEMBL3758292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.sdf

Formula	C₂₉H₃₂N₅O₃
MW	498.6
InChIKey	XRZTZWCPHAJWJQ-LCCLXMCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.637
PSA	125.96
MR	147.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.36544
PM7_Total_Energy_ev	-5804.53448
PM7_Electronic_Energy_ev	-60282.74254
PM7_Dipole_Debye	10.29549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-3.894
PM7_COSMO_Area_square_ang	457.94
PM7_COSMO_Volue_cubic_ang	622.54
PM7_Electron_Affinity_ev	3.894
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-7.577
PM7_Electronigativity_ev	7.577
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	7.794044121639968
OPENEYE_Name	[(1~{S})-2-[(3~{S})-3-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)C(Cc3c(cc(cc3C)O)C)[NH3+])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)[NH3+]
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)/p+1/fC29H32N5O3/h30-32H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0089,0;3.7424,-5.7399,0;2.799,-5.3909,0;.8707,-.4993,0;.8707,1.5185,0;4.5105,-5.0985,0;2.6238,-4.4006,0;8.5083,1.9821,0;8.5176,3.7171,0;1.7371,0,0;1.7414,1.0089,0;7.5032,1.9875,0;7.5124,3.7225,0;7.0103,2.8576,0;4.3459,-4.1121,0;3.4013,-3.7628,0;9.0207,2.8469,0;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;6.6179,.4779,0;7.0158,4.5904,0;6.0103,2.863,0;4.7581,-1.546,0;5.0103,2.8683,0;4.9701,-3.3218,0;3.4419,-2.7566,0;3.4848,1.0014,0;5.0157,3.8683,0;5.105,-.6081,0;4.8131,1.0992,0;5.8683,1.3637,0;10.0207,2.8416,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8273,-6.2326,0;2.4153,-5.7115,0;.8712,-.9993,0;.8707,2.0185,0;4.9793,-5.2722,0;2.1549,-4.2272,0;8.7548,1.5471,0;8.7686,4.1495,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;6.1866,.7308,0;7.0492,.225,0;6.365,.0466,0;6.5818,4.3421,0;7.4498,4.8387,0;6.7675,5.0244,0;6.013,3.3629,0;6.0076,2.363,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5103,2.871,0;3.0495,-2.4467,0;5.5157,3.8656,0;4.5157,3.8709,0;5.5979,-.5238,0;10.2683,2.4072,0;5.0183,4.3683,0;
Duplicates	CHEMBL109390_p7;CHEMBL3758292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109390_p7.sdf