CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195577_p0 (2538310)

Formula C₂₉H₃₄Cl₂N₆O₃

MW 585.53

InChIKey RHMYVCZSMOIFAS-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.4071

PSA 94.92

MR 167.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.71334

PM7_Total_Energy_ev -6556.83534

PM7_Electronic_Energy_ev -65196.00622

PM7_Dipole_Debye 2.59567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 546.2

PM7_COSMO_Volue_cubic_ang 694.29

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 3.039293832270322

OPENEYE_Name 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1~{S},4~{S})-4-methyl-1,4-diazepan-1-yl]pyrimidin-5-yl]oxy-4-pyridyl]methyl]-4-piperidyl]acetic acid

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCCN(CC4)C)CN5CCC(CC5)CC(=O)O

Canonical_SMILES CN1CCCN(CC1)c1ncc(cn1)Oc1cc(CN2CCC(CC2)CC(=O)O)cc(n1)c1cc(Cl)cc(c1)Cl

InChI 1/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)

AuxInfo 1/1/N:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,36,37,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)(38,39)/F:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,37,36,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s17;s18;s19;;s24;s18s19;;s9;s16s26;s6d15;d7s15;d13s14;s15s20s24;s21s25s27;s22s23s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:6.0771,-1.9623,0;7.5131,-2.9362,0;6.3876,-4.5942,0;4.8274,-5.353,0;7.6387,-1.2058,0;1.9473,-3.4135,0;3.5065,-2.6523,0;6.5106,-2.8635,0;5.8251,-5.421,0;2.95,-3.4832,0;6.6361,-1.133,0;8.0823,-2.1077,0;5.948,-3.6902,0;4.3877,-4.4491,0;2.0676,-1.6829,0;6.9134,-11.6957,0;;8.1416,-8.2007,0;6.5814,-8.9595,0;.6314,-.7843,0;.2149,.9798,0;7.702,-7.2967,0;6.1417,-8.0556,0;2.2562,.0066,0;2.0276,.9866,0;7.5791,-9.0275,0;1.1137,2.4161,0;6.2625,-6.3203,0;7.1555,-10.7254,0;1.5012,-2.513,0;3.0703,-1.7525,0;4.9458,-3.6131,0;1.6314,-.783,0;1.1181,1.4161,0;6.6998,-7.2196,0;7.6327,-12.3905,0;5.9521,-11.9712,0;3.39,-4.3811,0;6.1988,-.2337,0;9.0796,-2.1801,0;5.5784,-1.9261,0;7.7298,-3.3868,0;6.8863,-4.6304,0;4.5479,-5.7676,0;7.9181,-.7912,0;1.6691,-3.8289,0;4.0053,-2.687,0;-.3094,-.3927,0;-.452,.2137,0;8.5002,-8.5491,0;8.5468,-7.9076,0;6.1007,-9.0973,0;6.6341,-9.4567,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;8.1831,-7.1604,0;7.6523,-6.7992,0;5.7811,-7.7092,0;5.7375,-8.3498,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;8.0354,-9.2318,0;.6137,2.4139,0;1.6137,2.4183,0;1.1115,2.9161,0;5.8128,-6.539,0;6.7121,-6.1016,0;7.6406,-10.8465,0;6.6704,-10.6044,0;5.8311,-12.4563,0;

Duplicates CHEMBL5195577_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.sdf

Formula	C₂₉H₃₄Cl₂N₆O₃
MW	585.53
InChIKey	RHMYVCZSMOIFAS-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.4071
PSA	94.92
MR	167.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.71334
PM7_Total_Energy_ev	-6556.83534
PM7_Electronic_Energy_ev	-65196.00622
PM7_Dipole_Debye	2.59567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	546.2
PM7_COSMO_Volue_cubic_ang	694.29
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	3.039293832270322
OPENEYE_Name	2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1~{S},4~{S})-4-methyl-1,4-diazepan-1-yl]pyrimidin-5-yl]oxy-4-pyridyl]methyl]-4-piperidyl]acetic acid
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCCN(CC4)C)CN5CCC(CC5)CC(=O)O
Canonical_SMILES	CN1CCCN(CC1)c1ncc(cn1)Oc1cc(CN2CCC(CC2)CC(=O)O)cc(n1)c1cc(Cl)cc(c1)Cl
InChI	1/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)
AuxInfo	1/1/N:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,36,37,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)(38,39)/F:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,37,36,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s17;s18;s19;;s24;s18s19;;s9;s16s26;s6d15;d7s15;d13s14;s15s20s24;s21s25s27;s22s23s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s37;/rC:6.0771,-1.9623,0;7.5131,-2.9362,0;6.3876,-4.5942,0;4.8274,-5.353,0;7.6387,-1.2058,0;1.9473,-3.4135,0;3.5065,-2.6523,0;6.5106,-2.8635,0;5.8251,-5.421,0;2.95,-3.4832,0;6.6361,-1.133,0;8.0823,-2.1077,0;5.948,-3.6902,0;4.3877,-4.4491,0;2.0676,-1.6829,0;6.9134,-11.6957,0;;8.1416,-8.2007,0;6.5814,-8.9595,0;.6314,-.7843,0;.2149,.9798,0;7.702,-7.2967,0;6.1417,-8.0556,0;2.2562,.0066,0;2.0276,.9866,0;7.5791,-9.0275,0;1.1137,2.4161,0;6.2625,-6.3203,0;7.1555,-10.7254,0;1.5012,-2.513,0;3.0703,-1.7525,0;4.9458,-3.6131,0;1.6314,-.783,0;1.1181,1.4161,0;6.6998,-7.2196,0;7.6327,-12.3905,0;5.9521,-11.9712,0;3.39,-4.3811,0;6.1988,-.2337,0;9.0796,-2.1801,0;5.5784,-1.9261,0;7.7298,-3.3868,0;6.8863,-4.6304,0;4.5479,-5.7676,0;7.9181,-.7912,0;1.6691,-3.8289,0;4.0053,-2.687,0;-.3094,-.3927,0;-.452,.2137,0;8.5002,-8.5491,0;8.5468,-7.9076,0;6.1007,-9.0973,0;6.6341,-9.4567,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;8.1831,-7.1604,0;7.6523,-6.7992,0;5.7811,-7.7092,0;5.7375,-8.3498,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;8.0354,-9.2318,0;.6137,2.4139,0;1.6137,2.4183,0;1.1115,2.9161,0;5.8128,-6.539,0;6.7121,-6.1016,0;7.6406,-10.8465,0;6.6704,-10.6044,0;5.8311,-12.4563,0;
Duplicates	CHEMBL5195577_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p0.sdf