CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06983 (6322)

Formula C₁₉H₁₇N₅O

MW 331.38

InChIKey RBLKWWBHDUBPFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9687

PSA 75.34

MR 96.1385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.30752

PM7_Total_Energy_ev -3786.86593

PM7_Electronic_Energy_ev -28424.89751

PM7_Dipole_Debye 3.7702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 362.34

PM7_COSMO_Volue_cubic_ang 394.68

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.8031463229719487

OPENEYE_Name [5-phenyl-7-(3-pyridylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanol

SMILES c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc4

Canonical_SMILES OCc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1

InChI 1/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2

InChI_3D 1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,15,9,18,10,19,12,11,13,16,17,14,20,24,21,22,23,25/E:(2,3)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;s10;d13;;s11s15;d15;s12;s13;d8s9;d10;s14d16;s14s17s21;s17s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;s24;s25;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;-.8655,3.5131,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;3.0028,-2.2695,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.3117,-3.2205,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;-.4321,3.7624,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;3.4783,-2.115,0;2.5272,-2.424,0;1.301,1.7579,0;3.8008,-3.3245,0;

Duplicates DB06983

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.sdf

Formula	C₁₉H₁₇N₅O
MW	331.38
InChIKey	RBLKWWBHDUBPFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9687
PSA	75.34
MR	96.1385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.30752
PM7_Total_Energy_ev	-3786.86593
PM7_Electronic_Energy_ev	-28424.89751
PM7_Dipole_Debye	3.7702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	362.34
PM7_COSMO_Volue_cubic_ang	394.68
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.8031463229719487
OPENEYE_Name	[5-phenyl-7-(3-pyridylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanol
SMILES	c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc4
Canonical_SMILES	OCc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
InChI	1/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
InChI_3D	1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,15,9,18,10,19,12,11,13,16,17,14,20,24,21,22,23,25/E:(2,3)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;s10;d13;;s11s15;d15;s12;s13;d8s9;d10;s14d16;s14s17s21;s17s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;s24;s25;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;-.8655,3.5131,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;3.0028,-2.2695,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.3117,-3.2205,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;-.4321,3.7624,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;3.4783,-2.115,0;2.5272,-2.424,0;1.301,1.7579,0;3.8008,-3.3245,0;
Duplicates	DB06983
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06983.sdf