CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191783_s0_p0 (2534113)

Formula C₂₅H₃₀ClN₅O₂

MW 468

InChIKey NRQARCCHBBGTDO-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 5.3348

PSA 90.34

MR 138.351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.31051

PM7_Total_Energy_ev -5262.89795

PM7_Electronic_Energy_ev -49729.42546

PM7_Dipole_Debye 4.27914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 454.43

PM7_COSMO_Volue_cubic_ang 558.12

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.6996217624763106

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

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

Canonical_SMILES C[C@@H]1OCC[C@H](C1)N1C(=O)C[C@@](NC1=N)(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)/f/h27,30H

InChI_3D 1S/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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;s12;;s15;;;s17;s11s15s16;s17s18;s18;s7s14;s22;s23;s6d11;w13;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;/rC:.8571,-2.5025,0;1.7195,-3.0089,0;.8586,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5922,-2.5101,0;.8675,.4975,0;1.7313,-1.0038,0;2.6026,-1.505,0;-.8675,1.5027,0;3.1424,-4.7232,0;4.7764,-4.1404,0;2.8048,-3.7766,0;-1.3958,2.9429,0;-2.3801,2.7667,0;4.7076,-7.5581,0;5.5862,-6.062,0;5.5744,-8.0671,0;-1.735,2.0001,0;4.7179,-6.5581,0;6.453,-6.571,0;3.4546,-3.0165,0;7.4372,-6.7481,0;3.8017,-2.0787,0;0,2.0104,0;5.7606,-4.3175,0;4.4387,-3.1937,0;4.1299,-4.9098,0;1.7328,-.0038,0;2.4925,-5.4833,0;6.4514,-7.5761,0;3.4708,-1.0088,0;.423,-2.7506,0;1.7166,-3.5089,0;.4263,-1.2512,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4865,-3.3909,0;2.3699,-4.0234,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;4.216,-7.4667,0;4.5326,-8.0265,0;5.91,-5.681,0;5.2669,-5.6772,0;5.2494,-8.4471,0;5.8914,-8.4537,0;-2.0555,1.6164,0;4.2248,-6.6408,0;6.6265,-6.1021,0;7.3486,-7.2402,0;7.5257,-6.256,0;7.9293,-6.8366,0;4.2706,-2.2523,0;3.9753,-1.6098,0;3.3328,-1.9051,0;6.0833,-3.9356,0;4.762,-2.8123,0;2.1662,.2456,0;

Duplicates CHEMBL5191783_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.sdf

Formula	C₂₅H₃₀ClN₅O₂
MW	468
InChIKey	NRQARCCHBBGTDO-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	5.3348
PSA	90.34
MR	138.351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.31051
PM7_Total_Energy_ev	-5262.89795
PM7_Electronic_Energy_ev	-49729.42546
PM7_Dipole_Debye	4.27914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	454.43
PM7_COSMO_Volue_cubic_ang	558.12
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.6996217624763106
OPENEYE_Name	(6~{S})-6-[2-chloro-3-[(6-cyclopropyl-3-pyridyl)amino]phenyl]-2-imino-6-methyl-3-[(2~{S},4~{R})-2-methyltetrahydropyran-4-yl]hexahydropyrimidin-4-one
SMILES	c1cc(c(c(c1)Nc2ccc(nc2)C3CC3)Cl)C4(CC(=O)N(C(=N)N4)C5CCOC(C5)C)C
Canonical_SMILES	C[C@@H]1OCC[C@H](C1)N1C(=O)C[C@@](NC1=N)(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)/f/h27,30H
InChI_3D	1S/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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;s12;;s15;;;s17;s11s15s16;s17s18;s18;s7s14;s22;s23;s6d11;w13;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;/rC:.8571,-2.5025,0;1.7195,-3.0089,0;.8586,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5922,-2.5101,0;.8675,.4975,0;1.7313,-1.0038,0;2.6026,-1.505,0;-.8675,1.5027,0;3.1424,-4.7232,0;4.7764,-4.1404,0;2.8048,-3.7766,0;-1.3958,2.9429,0;-2.3801,2.7667,0;4.7076,-7.5581,0;5.5862,-6.062,0;5.5744,-8.0671,0;-1.735,2.0001,0;4.7179,-6.5581,0;6.453,-6.571,0;3.4546,-3.0165,0;7.4372,-6.7481,0;3.8017,-2.0787,0;0,2.0104,0;5.7606,-4.3175,0;4.4387,-3.1937,0;4.1299,-4.9098,0;1.7328,-.0038,0;2.4925,-5.4833,0;6.4514,-7.5761,0;3.4708,-1.0088,0;.423,-2.7506,0;1.7166,-3.5089,0;.4263,-1.2512,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4865,-3.3909,0;2.3699,-4.0234,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;4.216,-7.4667,0;4.5326,-8.0265,0;5.91,-5.681,0;5.2669,-5.6772,0;5.2494,-8.4471,0;5.8914,-8.4537,0;-2.0555,1.6164,0;4.2248,-6.6408,0;6.6265,-6.1021,0;7.3486,-7.2402,0;7.5257,-6.256,0;7.9293,-6.8366,0;4.2706,-2.2523,0;3.9753,-1.6098,0;3.3328,-1.9051,0;6.0833,-3.9356,0;4.762,-2.8123,0;2.1662,.2456,0;
Duplicates	CHEMBL5191783_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191783_s0_p0.sdf