CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191783_s0_p7 (2534114)

Formula C₂₅H₃₁ClN₅O₂

MW 469.01

InChIKey NRQARCCHBBGTDO-ZYYSAPJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 5.549

PSA 92.51

MR 139.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.63699

PM7_Total_Energy_ev -5270.64313

PM7_Electronic_Energy_ev -50408.22932

PM7_Dipole_Debye 12.98185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -4.284

PM7_COSMO_Area_square_ang 455.28

PM7_COSMO_Volue_cubic_ang 562.13

PM7_Electron_Affinity_ev 4.284

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -7.5565

PM7_Electronigativity_ev 7.5565

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 8.724322727272726

OPENEYE_Name [(4~{S})-4-[2-chloro-3-[(6-cyclopropyl-3-pyridyl)amino]phenyl]-4-methyl-1-[(2~{S},4~{R})-2-methyltetrahydropyran-4-yl]-6-oxo-hexahydropyrimidin-2-ylidene]ammonium

SMILES c1cc(c(c(c1)Nc2ccc(nc2)C3CC3)Cl)C4(CC(=O)N(C(=[NH2+])N4)C5CCOC(C5)C)C

Canonical_SMILES C[C@@H]1OCC[C@H](C1)N1C(=O)C[C@@](NC1=[NH2])(C)c1cccc(c1Cl)Nc1ccc(nc1)C1CC1

InChI 1/C25H30ClN5O2/c1-15-12-18(10-11-33-15)31-22(32)13-25(2,30-24(31)27)19-4-3-5-21(23(19)26)29-17-8-9-20(28-14-17)16-6-7-16/h3-5,8-9,14-16,18,29H,6-7,10-13H2,1-2H3,(H2,27,30)/p+1/fC25H31ClN5O2/h30H,27H2/q+1

InChI_3D 1S/C25H31ClN5O2/c1-15-12-18(10-11-33-15)31-22(32)13-25(2,30-24(31)27)19-4-3-5-21(23(19)26)29-17-8-9-20(28-14-17)16-6-7-16/h3-5,8-9,14-16,18,29-30H,6-7,10-13,27H2,1-2H3/t15-,18+,25-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,15,16,4,5,17,19,18,14,6,22,20,8,21,7,11,9,12,10,13,23,33,27,26,30,28,29,31,32/E:(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;s12;;s15;;;s17;s11s15s16;s17s18;s18;s7s14;s22;s23;s6d11;d13;s13s23;s12s13s21;s8s9;d12;s19s22;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s27;s28;s30;s27;/rC:4.1138,1.623,0;4.982,1.1268,0;3.247,1.1242,0;;-.8675,.4975,0;.8675,1.5027,0;4.9835,.1216,0;.8675,.4975,0;3.2485,.119,0;4.1168,-.3874,0;-.8675,1.5027,0;6.211,-2.4569,0;7.838,-1.8548,0;5.8622,-1.5143,0;-1.3958,2.9429,0;-2.3801,2.7667,0;8.4578,-5.0332,0;6.8237,-4.4501,0;8.12,-5.9799,0;-1.735,2.0001,0;7.808,-4.2731,0;6.4859,-5.3968,0;6.5029,-.7466,0;5.3643,-6.7401,0;7.0911,.9016,0;0,2.0104,0;8.8242,-2.0204,0;7.4891,-.9122,0;7.2006,-2.6318,0;2.3818,-.3797,0;5.5701,-3.2246,0;7.1324,-6.1665,0;4.1183,-1.3874,0;4.113,2.123,0;5.4143,1.3781,0;2.814,1.3742,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.5394,-1.1324,0;5.4303,-1.7662,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;8.7761,-4.6475,0;8.8927,-5.28,0;6.3309,-4.3659,0;6.8215,-3.9501,0;8.6131,-6.0626,0;8.1252,-6.4799,0;-2.0555,1.6164,0;8.2392,-4.0199,0;6.0518,-5.1487,0;5.7481,-7.0606,0;4.9805,-6.4197,0;5.0438,-7.1239,0;6.6202,1.0696,0;7.2592,1.3725,0;7.562,.7336,0;8.9991,-2.4888,0;7.8079,-.527,0;2.381,-.8797,0;9.1424,-1.6347,0;

Duplicates CHEMBL5191783_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.sdf

Formula	C₂₅H₃₁ClN₅O₂
MW	469.01
InChIKey	NRQARCCHBBGTDO-ZYYSAPJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	5.549
PSA	92.51
MR	139.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.63699
PM7_Total_Energy_ev	-5270.64313
PM7_Electronic_Energy_ev	-50408.22932
PM7_Dipole_Debye	12.98185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-4.284
PM7_COSMO_Area_square_ang	455.28
PM7_COSMO_Volue_cubic_ang	562.13
PM7_Electron_Affinity_ev	4.284
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-7.5565
PM7_Electronigativity_ev	7.5565
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	8.724322727272726
OPENEYE_Name	[(4~{S})-4-[2-chloro-3-[(6-cyclopropyl-3-pyridyl)amino]phenyl]-4-methyl-1-[(2~{S},4~{R})-2-methyltetrahydropyran-4-yl]-6-oxo-hexahydropyrimidin-2-ylidene]ammonium
SMILES	c1cc(c(c(c1)Nc2ccc(nc2)C3CC3)Cl)C4(CC(=O)N(C(=[NH2+])N4)C5CCOC(C5)C)C
Canonical_SMILES	C[C@@H]1OCC[C@H](C1)N1C(=O)C[C@@](NC1=[NH2])(C)c1cccc(c1Cl)Nc1ccc(nc1)C1CC1
InChI	1/C25H30ClN5O2/c1-15-12-18(10-11-33-15)31-22(32)13-25(2,30-24(31)27)19-4-3-5-21(23(19)26)29-17-8-9-20(28-14-17)16-6-7-16/h3-5,8-9,14-16,18,29H,6-7,10-13H2,1-2H3,(H2,27,30)/p+1/fC25H31ClN5O2/h30H,27H2/q+1
InChI_3D	1S/C25H31ClN5O2/c1-15-12-18(10-11-33-15)31-22(32)13-25(2,30-24(31)27)19-4-3-5-21(23(19)26)29-17-8-9-20(28-14-17)16-6-7-16/h3-5,8-9,14-16,18,29-30H,6-7,10-13,27H2,1-2H3/t15-,18+,25-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,15,16,4,5,17,19,18,14,6,22,20,8,21,7,11,9,12,10,13,23,33,27,26,30,28,29,31,32/E:(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;s12;;s15;;;s17;s11s15s16;s17s18;s18;s7s14;s22;s23;s6d11;d13;s13s23;s12s13s21;s8s9;d12;s19s22;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s27;s28;s30;s27;/rC:4.1138,1.623,0;4.982,1.1268,0;3.247,1.1242,0;;-.8675,.4975,0;.8675,1.5027,0;4.9835,.1216,0;.8675,.4975,0;3.2485,.119,0;4.1168,-.3874,0;-.8675,1.5027,0;6.211,-2.4569,0;7.838,-1.8548,0;5.8622,-1.5143,0;-1.3958,2.9429,0;-2.3801,2.7667,0;8.4578,-5.0332,0;6.8237,-4.4501,0;8.12,-5.9799,0;-1.735,2.0001,0;7.808,-4.2731,0;6.4859,-5.3968,0;6.5029,-.7466,0;5.3643,-6.7401,0;7.0911,.9016,0;0,2.0104,0;8.8242,-2.0204,0;7.4891,-.9122,0;7.2006,-2.6318,0;2.3818,-.3797,0;5.5701,-3.2246,0;7.1324,-6.1665,0;4.1183,-1.3874,0;4.113,2.123,0;5.4143,1.3781,0;2.814,1.3742,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.5394,-1.1324,0;5.4303,-1.7662,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;8.7761,-4.6475,0;8.8927,-5.28,0;6.3309,-4.3659,0;6.8215,-3.9501,0;8.6131,-6.0626,0;8.1252,-6.4799,0;-2.0555,1.6164,0;8.2392,-4.0199,0;6.0518,-5.1487,0;5.7481,-7.0606,0;4.9805,-6.4197,0;5.0438,-7.1239,0;6.6202,1.0696,0;7.2592,1.3725,0;7.562,.7336,0;8.9991,-2.4888,0;7.8079,-.527,0;2.381,-.8797,0;9.1424,-1.6347,0;
Duplicates	CHEMBL5191783_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p7.sdf