CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191826_s0 (2534165)

Formula C₂₁H₂₀N₆O

MW 372.43

InChIKey OFIJPLBUYNJOGJ-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.1321

PSA 111.77

MR 109.27

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.5696

PM7_Total_Energy_ev -4258.17424

PM7_Electronic_Energy_ev -32838.12672

PM7_Dipole_Debye 1.79098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 410.65

PM7_COSMO_Volue_cubic_ang 450.64

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.7565199674737983

OPENEYE_Name 5-[(3~{S})-3-methoxy-3-[4-[(~{E})-phenylazo]phenyl]but-1-ynyl]pyrimidine-2,4-diamine

SMILES C(#CC(c1ccc(cc1)N=Nc2ccccc2)(C)OC)c3cnc(nc3N)N

Canonical_SMILES CO[C@@](c1ccc(cc1)/N=N/c1ccccc1)(C#Cc1cnc(nc1N)N)C

InChI 1/C21H20N6O/c1-21(28-2,13-12-15-14-24-20(23)25-19(15)22)16-8-10-18(11-9-16)27-26-17-6-4-3-5-7-17/h3-11,14H,1-2H3,(H4,22,23,24,25)/f/h22-23H2

InChI_3D 1S/C21H20N6O/c1-21(28-2,13-12-15-14-24-20(23)25-19(15)22)16-8-10-18(11-9-16)27-26-17-6-4-3-5-7-17/h3-11,14H,1-2H3,(H4,22,23,24,25)/b27-26+/t21-/m1/s1

AuxInfo 1/1/N:19,20,3,4,5,8,9,6,7,10,11,1,2,12,13,14,15,16,17,18,21,26,27,22,23,24,25,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s1d12;s6d7;d8s9;s10d11;s13;;;;s2s14s19;s12d18;d17s18;s15;s16w24;s17;s18;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s26;s26;s27;s27;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;1.9228,-7.5775,0;.9228,-7.5818,0;2.4241,-6.7122,0;-1.0948,-2.3646,0;-2.5961,-3.2342,0;.419,-6.712,0;1.9203,-5.8424,0;-.591,-3.2345,0;-2.0923,-4.104,0;0,1.0051,0;;-2.0948,-2.3689,0;.9152,-5.8379,0;-1.0872,-4.1086,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0972,-.6383,0;-4.3267,-2.506,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.414,-4.9725,0;-.586,-4.9739,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.4613,-2.0048,0;2.1734,-8.0102,0;.674,-8.0155,0;2.9241,-6.7123,0;-.846,-1.9309,0;-3.0961,-3.2342,0;-.081,-6.7142,0;2.171,-5.4098,0;-.091,-3.2323,0;-2.343,-4.5367,0;-.4337,1.2538,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-4.7593,-2.7566,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5191826_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.sdf

Formula	C₂₁H₂₀N₆O
MW	372.43
InChIKey	OFIJPLBUYNJOGJ-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.1321
PSA	111.77
MR	109.27
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.5696
PM7_Total_Energy_ev	-4258.17424
PM7_Electronic_Energy_ev	-32838.12672
PM7_Dipole_Debye	1.79098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	410.65
PM7_COSMO_Volue_cubic_ang	450.64
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.7565199674737983
OPENEYE_Name	5-[(3~{S})-3-methoxy-3-[4-[(~{E})-phenylazo]phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILES	C(#CC(c1ccc(cc1)N=Nc2ccccc2)(C)OC)c3cnc(nc3N)N
Canonical_SMILES	CO[C@@](c1ccc(cc1)/N=N/c1ccccc1)(C#Cc1cnc(nc1N)N)C
InChI	1/C21H20N6O/c1-21(28-2,13-12-15-14-24-20(23)25-19(15)22)16-8-10-18(11-9-16)27-26-17-6-4-3-5-7-17/h3-11,14H,1-2H3,(H4,22,23,24,25)/f/h22-23H2
InChI_3D	1S/C21H20N6O/c1-21(28-2,13-12-15-14-24-20(23)25-19(15)22)16-8-10-18(11-9-16)27-26-17-6-4-3-5-7-17/h3-11,14H,1-2H3,(H4,22,23,24,25)/b27-26+/t21-/m1/s1
AuxInfo	1/1/N:19,20,3,4,5,8,9,6,7,10,11,1,2,12,13,14,15,16,17,18,21,26,27,22,23,24,25,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s1d12;s6d7;d8s9;s10d11;s13;;;;s2s14s19;s12d18;d17s18;s15;s16w24;s17;s18;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s26;s26;s27;s27;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;1.9228,-7.5775,0;.9228,-7.5818,0;2.4241,-6.7122,0;-1.0948,-2.3646,0;-2.5961,-3.2342,0;.419,-6.712,0;1.9203,-5.8424,0;-.591,-3.2345,0;-2.0923,-4.104,0;0,1.0051,0;;-2.0948,-2.3689,0;.9152,-5.8379,0;-1.0872,-4.1086,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0972,-.6383,0;-4.3267,-2.506,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.414,-4.9725,0;-.586,-4.9739,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.4613,-2.0048,0;2.1734,-8.0102,0;.674,-8.0155,0;2.9241,-6.7123,0;-.846,-1.9309,0;-3.0961,-3.2342,0;-.081,-6.7142,0;2.171,-5.4098,0;-.091,-3.2323,0;-2.343,-4.5367,0;-.4337,1.2538,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-4.7593,-2.7566,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5191826_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191826_s0.sdf