CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191376 (2533692)

Formula C₁₅H₂₀N₆O₂

MW 316.36

InChIKey WHNDPXQTTJKAKR-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.1753

PSA 99.16

MR 90.5304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.06094

PM7_Total_Energy_ev -3818.75663

PM7_Electronic_Energy_ev -29065.01485

PM7_Dipole_Debye 1.56315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 331.09

PM7_COSMO_Volue_cubic_ang 372.46

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.580407067046337

OPENEYE_Name 6-(2-aminopyrimidin-5-yl)-4-morpholino-2-propyl-pyridazin-3-one

SMILES c1c(cnc(n1)N)c2cc(c(=O)n(n2)CCC)N3CCOCC3

Canonical_SMILES CCCn1nc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N

InChI 1/C15H20N6O2/c1-2-3-21-14(22)13(20-4-6-23-7-5-20)8-12(19-21)11-9-17-15(16)18-10-11/h8-10H,2-7H2,1H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H20N6O2/c1-2-3-21-14(22)13(20-4-6-23-7-5-20)8-12(19-21)11-9-17-15(16)18-10-11/h8-10H,2-7H2,1H3,(H2,16,17,18)

AuxInfo 1/1/N:13,14,15,9,10,11,12,5,1,2,3,6,7,8,4,21,16,17,18,19,20,22,23/E:(4,5)(6,7)(9,10)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3s5;d5;s7;;;s9;s10;;s13;s14;s1d4;d2s4;d6;s7s9s10;s8s15s18;s4;d8;s11s12;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8653,-1.5012,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-.8549,-3.4999,0;-2.5899,-3.5071,0;-.8507,-4.5051,0;-2.5857,-4.5122,0;-5.2112,.9919,0;-4.3438,.4943,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-1.7372,-.0011,0;-1.7244,-3.006,0;-2.609,-.5009,0;3.2529,1.8757,0;-3.4636,-2.0107,0;-1.7161,-5.0163,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.75,0;-.6867,-3.029,0;-.362,-3.5842,0;-3.082,-3.5954,0;-2.7619,-3.0376,0;-.3588,-4.4152,0;-.6759,-4.9735,0;-2.7566,-4.9821,0;-3.0783,-4.4265,0;-5.46,.5582,0;-4.9624,1.4256,0;-5.6449,1.2407,0;-4.5926,.0606,0;-4.095,.928,0;-3.7252,-.437,0;-3.2276,.4304,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5191376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.sdf

Formula	C₁₅H₂₀N₆O₂
MW	316.36
InChIKey	WHNDPXQTTJKAKR-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.1753
PSA	99.16
MR	90.5304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.06094
PM7_Total_Energy_ev	-3818.75663
PM7_Electronic_Energy_ev	-29065.01485
PM7_Dipole_Debye	1.56315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	331.09
PM7_COSMO_Volue_cubic_ang	372.46
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.580407067046337
OPENEYE_Name	6-(2-aminopyrimidin-5-yl)-4-morpholino-2-propyl-pyridazin-3-one
SMILES	c1c(cnc(n1)N)c2cc(c(=O)n(n2)CCC)N3CCOCC3
Canonical_SMILES	CCCn1nc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N
InChI	1/C15H20N6O2/c1-2-3-21-14(22)13(20-4-6-23-7-5-20)8-12(19-21)11-9-17-15(16)18-10-11/h8-10H,2-7H2,1H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H20N6O2/c1-2-3-21-14(22)13(20-4-6-23-7-5-20)8-12(19-21)11-9-17-15(16)18-10-11/h8-10H,2-7H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:13,14,15,9,10,11,12,5,1,2,3,6,7,8,4,21,16,17,18,19,20,22,23/E:(4,5)(6,7)(9,10)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3s5;d5;s7;;;s9;s10;;s13;s14;s1d4;d2s4;d6;s7s9s10;s8s15s18;s4;d8;s11s12;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8653,-1.5012,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-.8549,-3.4999,0;-2.5899,-3.5071,0;-.8507,-4.5051,0;-2.5857,-4.5122,0;-5.2112,.9919,0;-4.3438,.4943,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-1.7372,-.0011,0;-1.7244,-3.006,0;-2.609,-.5009,0;3.2529,1.8757,0;-3.4636,-2.0107,0;-1.7161,-5.0163,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.75,0;-.6867,-3.029,0;-.362,-3.5842,0;-3.082,-3.5954,0;-2.7619,-3.0376,0;-.3588,-4.4152,0;-.6759,-4.9735,0;-2.7566,-4.9821,0;-3.0783,-4.4265,0;-5.46,.5582,0;-4.9624,1.4256,0;-5.6449,1.2407,0;-4.5926,.0606,0;-4.095,.928,0;-3.7252,-.437,0;-3.2276,.4304,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5191376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191376.sdf