CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187117_p7 (2529011)

Formula C₂₇H₃₃ClN₅O₂

MW 495.04

InChIKey LGKSORJOFTYZIB-XPPSODHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.7568

PSA 58.54

MR 144.827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.79015

PM7_Total_Energy_ev -5541.58649

PM7_Electronic_Energy_ev -55186.99127

PM7_Dipole_Debye 14.9111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.667

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 468.35

PM7_COSMO_Volue_cubic_ang 604.47

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 10.667

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -7.3135

PM7_Electronigativity_ev 7.3135

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 7.974844528104965

OPENEYE_Name 4-[(1~{S})-2-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1-methyl-ethyl]morpholin-4-ium

SMILES c1cc2c(cc1c3cnn(c3)C)nc(n2CC(C)[NH+]4CCOCC4)CCc5ccc(c(c5)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)C)ccc(c2)c1cnn(c1)C

InChI 1/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/p+1/fC27H33ClN5O2/h32H/q+1

InChI_3D 1S/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:21,22,23,2,24,1,3,4,25,17,18,19,20,6,5,7,26,8,27,11,9,10,15,12,13,14,16,35,28,29,30,32,31,34,33/E:(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s7d8s9;s2d6;s5;s3d12;s4;s6d14;;;;s17;s18;;;;s11;s16s24;;s21s26;d7;s12d16;s8s22s28;s13s16s26;s17s18s27;s19s20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;4.2629,1.904,0;-3.446,-1.7434,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;1.6476,2.7539,0;.5806,4.4578,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;-.5971,-2.8349,0;-1.886,-.6132,0;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;4.1084,1.4285,0;4.4175,2.3796,0;4.7385,1.7495,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4664,2.6886,0;1.5789,2.2587,0;

Duplicates CHEMBL5187117_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.sdf

Formula	C₂₇H₃₃ClN₅O₂
MW	495.04
InChIKey	LGKSORJOFTYZIB-XPPSODHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.7568
PSA	58.54
MR	144.827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.79015
PM7_Total_Energy_ev	-5541.58649
PM7_Electronic_Energy_ev	-55186.99127
PM7_Dipole_Debye	14.9111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.667
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	468.35
PM7_COSMO_Volue_cubic_ang	604.47
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	10.667
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-7.3135
PM7_Electronigativity_ev	7.3135
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	7.974844528104965
OPENEYE_Name	4-[(1~{S})-2-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1-methyl-ethyl]morpholin-4-ium
SMILES	c1cc2c(cc1c3cnn(c3)C)nc(n2CC(C)[NH+]4CCOCC4)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)C)ccc(c2)c1cnn(c1)C
InChI	1/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/p+1/fC27H33ClN5O2/h32H/q+1
InChI_3D	1S/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:21,22,23,2,24,1,3,4,25,17,18,19,20,6,5,7,26,8,27,11,9,10,15,12,13,14,16,35,28,29,30,32,31,34,33/E:(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s7d8s9;s2d6;s5;s3d12;s4;s6d14;;;;s17;s18;;;;s11;s16s24;;s21s26;d7;s12d16;s8s22s28;s13s16s26;s17s18s27;s19s20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;4.2629,1.904,0;-3.446,-1.7434,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;1.6476,2.7539,0;.5806,4.4578,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;-.5971,-2.8349,0;-1.886,-.6132,0;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;4.1084,1.4285,0;4.4175,2.3796,0;4.7385,1.7495,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4664,2.6886,0;1.5789,2.2587,0;
Duplicates	CHEMBL5187117_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p7.sdf