CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12572 (10344)

Formula C₁₈H₂₄N₆O

MW 340.43

InChIKey LBWQSAZEYIZZCE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.4035

PSA 77.23

MR 99.1297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.01881

PM7_Total_Energy_ev -3946.49004

PM7_Electronic_Energy_ev -32343.28596

PM7_Dipole_Debye 4.87983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 379.96

PM7_COSMO_Volue_cubic_ang 424.96

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.453660124461465

OPENEYE_Name 8-(6-methoxy-2-methyl-3-pyridyl)-2,7-dimethyl-~{N}-[(1~{R})-1-methylpropyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

SMILES c1cc(nc(c1c2c(nn3c2nc(nc3NC(C)CC)C)C)C)OC

Canonical_SMILES CC[C@H](Nc1nc(C)nc2n1nc(c2c1ccc(nc1C)OC)C)C

InChI 1/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/f/h19H

InChI_3D 1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1

AuxInfo 1/1/N:14,15,11,12,13,16,17,1,2,18,5,6,9,3,7,4,8,10,24,19,21,22,20,23,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;d3;s4;s2;d4;;;s5;s6;s9;;;;s14;s15s17;s5d7;d6;s8d9;s9d10;s8s10s20;s10s18;s7s16;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;/rC:3.9807,1.4713,0;4.2939,2.4211,0;3.0028,1.262,0;2.6938,.311,0;2.3314,2.0101,0;3.2858,-.5036,0;3.6224,3.1691,0;1.736,0,0;;.868,-1.5037,0;1.3535,1.8007,0;4.2858,-.5035,0;-.8675,.4975,0;1.0002,-4.7358,0;-.4984,-2.1369,0;3.2698,4.8649,0;.5006,-3.8695,0;.0011,-3.0032,0;2.6377,2.9674,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;3.9357,4.1188,0;4.3147,1.0993,0;4.7833,2.5236,0;1.2488,2.2896,0;1.4582,1.3118,0;.8646,1.696,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.567,-4.9856,0;1.4333,-4.4861,0;1.2499,-5.169,0;-.9315,-2.3867,0;-.0652,-1.8871,0;-.7481,-1.7038,0;2.8968,4.5319,0;3.6429,5.1978,0;2.9369,5.2379,0;.9338,-3.6198,0;.0675,-4.1193,0;-.432,-3.253,0;1.3003,-2.7539,0;

Duplicates DB12572

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.sdf

Formula	C₁₈H₂₄N₆O
MW	340.43
InChIKey	LBWQSAZEYIZZCE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.4035
PSA	77.23
MR	99.1297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.01881
PM7_Total_Energy_ev	-3946.49004
PM7_Electronic_Energy_ev	-32343.28596
PM7_Dipole_Debye	4.87983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	379.96
PM7_COSMO_Volue_cubic_ang	424.96
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.453660124461465
OPENEYE_Name	8-(6-methoxy-2-methyl-3-pyridyl)-2,7-dimethyl-~{N}-[(1~{R})-1-methylpropyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILES	c1cc(nc(c1c2c(nn3c2nc(nc3NC(C)CC)C)C)C)OC
Canonical_SMILES	CC[C@H](Nc1nc(C)nc2n1nc(c2c1ccc(nc1C)OC)C)C
InChI	1/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/f/h19H
InChI_3D	1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
AuxInfo	1/1/N:14,15,11,12,13,16,17,1,2,18,5,6,9,3,7,4,8,10,24,19,21,22,20,23,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;d3;s4;s2;d4;;;s5;s6;s9;;;;s14;s15s17;s5d7;d6;s8d9;s9d10;s8s10s20;s10s18;s7s16;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;/rC:3.9807,1.4713,0;4.2939,2.4211,0;3.0028,1.262,0;2.6938,.311,0;2.3314,2.0101,0;3.2858,-.5036,0;3.6224,3.1691,0;1.736,0,0;;.868,-1.5037,0;1.3535,1.8007,0;4.2858,-.5035,0;-.8675,.4975,0;1.0002,-4.7358,0;-.4984,-2.1369,0;3.2698,4.8649,0;.5006,-3.8695,0;.0011,-3.0032,0;2.6377,2.9674,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;3.9357,4.1188,0;4.3147,1.0993,0;4.7833,2.5236,0;1.2488,2.2896,0;1.4582,1.3118,0;.8646,1.696,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.567,-4.9856,0;1.4333,-4.4861,0;1.2499,-5.169,0;-.9315,-2.3867,0;-.0652,-1.8871,0;-.7481,-1.7038,0;2.8968,4.5319,0;3.6429,5.1978,0;2.9369,5.2379,0;.9338,-3.6198,0;.0675,-4.1193,0;-.432,-3.253,0;1.3003,-2.7539,0;
Duplicates	DB12572
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12572.sdf