CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100798_p0 (840)

Formula C₂₉H₃₃ClN₆O₂

MW 533.07

InChIKey XEWSILGLGYHPRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 3.26758

PSA 77.63

MR 153.606

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.16615

PM7_Total_Energy_ev -5979.84307

PM7_Electronic_Energy_ev -61517.05676

PM7_Dipole_Debye 7.63408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 503.81

PM7_COSMO_Volue_cubic_ang 662.15

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.459188436830835

OPENEYE_Name 4-[[5-[[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-(2-morpholinoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCOCC5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN([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

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/t28-/m0/s1

AuxInfo 1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.7612,-8.8409,0;6.8353,-6.7693,0;1.0675,-8.4855,0;2.2269,-7.1948,0;5.9245,-6.3563,0;.3197,-7.8138,0;1.4792,-6.5231,0;7.6508,-6.1816,0;6.6365,-4.774,0;-1.7769,-4.088,0;-1.9487,-5.7007,0;2.0173,-8.1727,0;.5217,-6.8291,0;5.821,-5.3617,0;7.5555,-5.1809,0;-.8645,-4.4975,0;3.1273,-5.0403,0;2.7912,-3.4579,0;3.7874,-3.5611,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.383,-4.3725,0;-.2222,-6.1609,0;4.9084,-4.9528,0;.0015,-3.9975,0;.8675,-1.4975,0;.8675,-2.4975,0;3.5051,-9.5092,0;-2.4472,-4.8319,0;-.9661,-5.4926,0;3.9958,-4.5438,0;.8675,-.4975,0;.8675,-3.4975,0;3.0215,-6.0347,0;.8675,1.5129,0;8.3668,-4.5963,0;6.885,-7.2668,0;.9648,-8.9749,0;2.7025,-7.0405,0;5.5189,-6.6487,0;-.1552,-7.9702,0;1.584,-6.0342,0;8.1062,-6.388,0;6.5846,-4.2767,0;-1.88,-3.5987,0;-2.1529,-6.1571,0;2.8948,-2.9688,0;2.3157,-3.3034,0;4.2847,-3.5087,0;3.787,-3.0611,0;-.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;2.0895,-4.7773,0;-.5563,-6.5328,0;.112,-5.7889,0;5.1129,-4.4965,0;4.7039,-5.409,0;-.2485,-3.5645,0;.2515,-4.4305,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;

Duplicates CHEMBL100798_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.sdf

Formula	C₂₉H₃₃ClN₆O₂
MW	533.07
InChIKey	XEWSILGLGYHPRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	3.26758
PSA	77.63
MR	153.606
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.16615
PM7_Total_Energy_ev	-5979.84307
PM7_Electronic_Energy_ev	-61517.05676
PM7_Dipole_Debye	7.63408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	503.81
PM7_COSMO_Volue_cubic_ang	662.15
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.459188436830835
OPENEYE_Name	4-[[5-[[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-(2-morpholinoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCOCC5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN([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
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/t28-/m0/s1
AuxInfo	1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.7612,-8.8409,0;6.8353,-6.7693,0;1.0675,-8.4855,0;2.2269,-7.1948,0;5.9245,-6.3563,0;.3197,-7.8138,0;1.4792,-6.5231,0;7.6508,-6.1816,0;6.6365,-4.774,0;-1.7769,-4.088,0;-1.9487,-5.7007,0;2.0173,-8.1727,0;.5217,-6.8291,0;5.821,-5.3617,0;7.5555,-5.1809,0;-.8645,-4.4975,0;3.1273,-5.0403,0;2.7912,-3.4579,0;3.7874,-3.5611,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.383,-4.3725,0;-.2222,-6.1609,0;4.9084,-4.9528,0;.0015,-3.9975,0;.8675,-1.4975,0;.8675,-2.4975,0;3.5051,-9.5092,0;-2.4472,-4.8319,0;-.9661,-5.4926,0;3.9958,-4.5438,0;.8675,-.4975,0;.8675,-3.4975,0;3.0215,-6.0347,0;.8675,1.5129,0;8.3668,-4.5963,0;6.885,-7.2668,0;.9648,-8.9749,0;2.7025,-7.0405,0;5.5189,-6.6487,0;-.1552,-7.9702,0;1.584,-6.0342,0;8.1062,-6.388,0;6.5846,-4.2767,0;-1.88,-3.5987,0;-2.1529,-6.1571,0;2.8948,-2.9688,0;2.3157,-3.3034,0;4.2847,-3.5087,0;3.787,-3.0611,0;-.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;2.0895,-4.7773,0;-.5563,-6.5328,0;.112,-5.7889,0;5.1129,-4.4965,0;4.7039,-5.409,0;-.2485,-3.5645,0;.2515,-4.4305,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;
Duplicates	CHEMBL100798_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100798_p0.sdf