CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04434_t0 (4745)

Formula C₁₇H₁₅N₅

MW 289.34

InChIKey YRBHUKMLAGQYHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.9669

PSA 62.73

MR 93.7954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.3881

PM7_Total_Energy_ev -3218.8844

PM7_Electronic_Energy_ev -23907.48572

PM7_Dipole_Debye 3.27477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.957

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 307.7

PM7_COSMO_Volue_cubic_ang 340.23

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 7.957

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 3.0763258112094394

OPENEYE_Name 2-[5-(6-methyl-2-pyridyl)-2,3-dihydro-1~{H}-pyrazol-4-yl]-1,5-naphthyridine

SMILES c1cc(nc(c1)C)C2=C(CNN2)c3ccc4c(n3)cccn4

Canonical_SMILES Cc1cccc(n1)C1=C(CNN1)c1ccc2c(n1)cccn2

InChI 1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3

InChI_3D 1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3

AuxInfo 1/0/N:17,1,2,7,5,3,6,4,8,16,13,14,11,9,10,12,15,18,22,20,19,21/rA:37nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;s2;s4;s3d9;s6;s5;d7;s11;s12d14;s14;s13;d8s9;s10d11;d12s13;s15;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s21;s22;/rC:2.6805,2.8928,0;;.8707,.5096,0;2.6039,-1.5142,0;3.42,2.2196,0;3.4805,-1.0162,0;2.888,3.871,0;0,-1.0089,0;1.7371,-1.0089,0;1.7414,0,0;3.4848,-.0075,0;4.3768,2.5279,0;3.8448,4.1793,0;5.005,.8594,0;5.1163,1.8547,0;5.9168,.449,0;4.0522,5.1575,0;.8707,-1.5082,0;2.6125,.5036,0;4.594,3.5093,0;6.0968,2.0588,0;6.5937,1.1857,0;2.2046,2.7394,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;3.3141,1.731,0;3.9121,-1.2686,0;2.5168,4.206,0;-.4326,-1.2595,0;5.6642,.0175,0;6.319,.1519,0;4.5413,5.0538,0;3.5631,5.2612,0;4.1559,5.6466,0;6.3026,2.5145,0;7.0905,1.1293,0;

Duplicates DB04434_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.sdf

Formula	C₁₇H₁₅N₅
MW	289.34
InChIKey	YRBHUKMLAGQYHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.9669
PSA	62.73
MR	93.7954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.3881
PM7_Total_Energy_ev	-3218.8844
PM7_Electronic_Energy_ev	-23907.48572
PM7_Dipole_Debye	3.27477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.957
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	307.7
PM7_COSMO_Volue_cubic_ang	340.23
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	7.957
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	3.0763258112094394
OPENEYE_Name	2-[5-(6-methyl-2-pyridyl)-2,3-dihydro-1~{H}-pyrazol-4-yl]-1,5-naphthyridine
SMILES	c1cc(nc(c1)C)C2=C(CNN2)c3ccc4c(n3)cccn4
Canonical_SMILES	Cc1cccc(n1)C1=C(CNN1)c1ccc2c(n1)cccn2
InChI	1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
InChI_3D	1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
AuxInfo	1/0/N:17,1,2,7,5,3,6,4,8,16,13,14,11,9,10,12,15,18,22,20,19,21/rA:37nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;s2;s4;s3d9;s6;s5;d7;s11;s12d14;s14;s13;d8s9;s10d11;d12s13;s15;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s21;s22;/rC:2.6805,2.8928,0;;.8707,.5096,0;2.6039,-1.5142,0;3.42,2.2196,0;3.4805,-1.0162,0;2.888,3.871,0;0,-1.0089,0;1.7371,-1.0089,0;1.7414,0,0;3.4848,-.0075,0;4.3768,2.5279,0;3.8448,4.1793,0;5.005,.8594,0;5.1163,1.8547,0;5.9168,.449,0;4.0522,5.1575,0;.8707,-1.5082,0;2.6125,.5036,0;4.594,3.5093,0;6.0968,2.0588,0;6.5937,1.1857,0;2.2046,2.7394,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;3.3141,1.731,0;3.9121,-1.2686,0;2.5168,4.206,0;-.4326,-1.2595,0;5.6642,.0175,0;6.319,.1519,0;4.5413,5.0538,0;3.5631,5.2612,0;4.1559,5.6466,0;6.3026,2.5145,0;7.0905,1.1293,0;
Duplicates	DB04434_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t0.sdf