CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100798_p7 (841)

Formula C₂₉H₃₄ClN₆O₂

MW 534.08

InChIKey XEWSILGLGYHPRI-PMIIXDSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 1.85048

PSA 78.83

MR 154.864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.49044

PM7_Total_Energy_ev -5987.03202

PM7_Electronic_Energy_ev -62477.57575

PM7_Dipole_Debye 8.40996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.838

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 496.99

PM7_COSMO_Volue_cubic_ang 664.39

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 11.838

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -7.913

PM7_Electronigativity_ev 7.913

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 7.976505605095541

OPENEYE_Name (~{S})-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-(2-morpholinoethyl)ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCOCC5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CCOCC1

InChI 1/C29H33ClN6O2/c30-26-3-1-2-25(16-26)20-35-9-8-28(29(35)37)34(11-10-33-12-14-38-15-13-33)21-27-18-32-22-36(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28H,8-15,19-21H2/p+1/fC29H34ClN6O2/h34H/q+1

InChI_3D 1S/C29H33ClN6O2/c30-26-3-1-2-25(16-26)20-35-9-8-28(29(35)37)34(11-10-33-12-14-38-15-13-33)21-27-18-32-22-36(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28H,8-15,19-21H2/p+1/t28-/m0/s1

AuxInfo 1/1/N:2,5,8,3,4,6,7,18,19,28,29,20,21,22,23,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,31,34,35,33,32,36,37/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s17s19s26;s20s21s28;s24s27s29;d17;s22s23;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:1.8992,-9.0719,0;-5.9367,-3.648,0;3.1883,-7.9172,0;1.5389,-7.3792,0;-4.9414,-3.5502,0;3.5001,-6.9616,0;1.8506,-6.4236,0;-6.3491,-4.5647,0;-4.7668,-5.2765,0;3.4528,-2.6867,0;4.408,-3.9974,0;2.2093,-8.1212,0;2.8328,-6.2099,0;-4.3544,-4.3598,0;-5.7662,-5.3836,0;2.8675,-3.4975,0;-1.8609,-3.2913,0;-.7787,-4.4936,0;-1.693,-4.9024,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8825,-3.4975,0;3.1429,-5.2592,0;-3.3596,-4.2576,0;1.8675,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;1.5891,-10.0226,0;4.4053,-2.9958,0;3.453,-4.3085,0;-2.3649,-4.1555,0;.8675,-.4975,0;.8675,-3.4975,0;-2.2665,-2.3772,0;.8675,1.5129,0;-6.1765,-6.2956,0;-6.2284,-3.2419,0;3.5219,-8.2897,0;1.0498,-7.4833,0;-4.7363,-3.0942,0;3.9896,-6.8596,0;1.5154,-6.0526,0;-6.8467,-4.6136,0;-4.4733,-5.6813,0;3.2975,-2.2114,0;4.813,-4.2906,0;-.6238,-4.969,0;-.2896,-4.3897,0;-2.0975,-5.1964,0;-1.4427,-5.3352,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8307,-3.0002,0;3.6182,-5.4143,0;2.6675,-5.1042,0;-3.3086,-4.755,0;-3.4107,-3.7603,0;1.8675,-3.9975,0;1.8675,-2.9975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.8675,-3.9975,0;

Duplicates CHEMBL100798_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.sdf

Formula	C₂₉H₃₄ClN₆O₂
MW	534.08
InChIKey	XEWSILGLGYHPRI-PMIIXDSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	1.85048
PSA	78.83
MR	154.864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.49044
PM7_Total_Energy_ev	-5987.03202
PM7_Electronic_Energy_ev	-62477.57575
PM7_Dipole_Debye	8.40996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.838
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	496.99
PM7_COSMO_Volue_cubic_ang	664.39
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	11.838
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-7.913
PM7_Electronigativity_ev	7.913
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	7.976505605095541
OPENEYE_Name	(~{S})-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-(2-morpholinoethyl)ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCOCC5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CCOCC1
InChI	1/C29H33ClN6O2/c30-26-3-1-2-25(16-26)20-35-9-8-28(29(35)37)34(11-10-33-12-14-38-15-13-33)21-27-18-32-22-36(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28H,8-15,19-21H2/p+1/fC29H34ClN6O2/h34H/q+1
InChI_3D	1S/C29H33ClN6O2/c30-26-3-1-2-25(16-26)20-35-9-8-28(29(35)37)34(11-10-33-12-14-38-15-13-33)21-27-18-32-22-36(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28H,8-15,19-21H2/p+1/t28-/m0/s1
AuxInfo	1/1/N:2,5,8,3,4,6,7,18,19,28,29,20,21,22,23,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,31,34,35,33,32,36,37/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s17s19s26;s20s21s28;s24s27s29;d17;s22s23;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:1.8992,-9.0719,0;-5.9367,-3.648,0;3.1883,-7.9172,0;1.5389,-7.3792,0;-4.9414,-3.5502,0;3.5001,-6.9616,0;1.8506,-6.4236,0;-6.3491,-4.5647,0;-4.7668,-5.2765,0;3.4528,-2.6867,0;4.408,-3.9974,0;2.2093,-8.1212,0;2.8328,-6.2099,0;-4.3544,-4.3598,0;-5.7662,-5.3836,0;2.8675,-3.4975,0;-1.8609,-3.2913,0;-.7787,-4.4936,0;-1.693,-4.9024,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8825,-3.4975,0;3.1429,-5.2592,0;-3.3596,-4.2576,0;1.8675,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;1.5891,-10.0226,0;4.4053,-2.9958,0;3.453,-4.3085,0;-2.3649,-4.1555,0;.8675,-.4975,0;.8675,-3.4975,0;-2.2665,-2.3772,0;.8675,1.5129,0;-6.1765,-6.2956,0;-6.2284,-3.2419,0;3.5219,-8.2897,0;1.0498,-7.4833,0;-4.7363,-3.0942,0;3.9896,-6.8596,0;1.5154,-6.0526,0;-6.8467,-4.6136,0;-4.4733,-5.6813,0;3.2975,-2.2114,0;4.813,-4.2906,0;-.6238,-4.969,0;-.2896,-4.3897,0;-2.0975,-5.1964,0;-1.4427,-5.3352,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8307,-3.0002,0;3.6182,-5.4143,0;2.6675,-5.1042,0;-3.3086,-4.755,0;-3.4107,-3.7603,0;1.8675,-3.9975,0;1.8675,-2.9975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.8675,-3.9975,0;
Duplicates	CHEMBL100798_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p7.sdf