CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13435_t0 (11181)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey ALAXZYHFVBSJKZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.0208

PSA 87.37

MR 77.0666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.72058

PM7_Total_Energy_ev -3146.32949

PM7_Electronic_Energy_ev -21729.04398

PM7_Dipole_Debye 4.16999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 288.88

PM7_COSMO_Volue_cubic_ang 313.65

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.7143484810444387

OPENEYE_Name [(3~{Z})-3-hydrazinylidene-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2Cc3cc(=NN)[nH]nc3CC2

Canonical_SMILES N/N=c/1[nH]nc2c(c1)CN(CC2)C(=O)c1ccccc1

InChI 1/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)/f/h18H

InChI_3D 1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,13,14,7,12,6,8,9,10,11,19,16,15,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s6;s8;s9;s13;d9;w10;s10s15;s11s12s14;s16;d11;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s17;s19;s19;/rC:4.3403,-5.264,0;3.4729,-4.7664,0;5.2079,-4.7666,0;3.473,-3.7612,0;5.208,-3.7614,0;4.3406,-3.2536,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4735,.0022,0;.8679,.5078,0;-.8653,-1.5069,0;;3.4748,-1.0035,0;-.8639,-2.5069,0;5.2069,-1.0037,0;4.3403,-5.764,0;3.0402,-5.017,0;5.6405,-5.0173,0;3.0393,-3.5124,0;5.6418,-3.5127,0;.8677,-2.0035,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;-.4337,.2487,0;-.4305,-2.7563,0;-1.2966,-2.7575,0;

Duplicates DB13435_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	ALAXZYHFVBSJKZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.0208
PSA	87.37
MR	77.0666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.72058
PM7_Total_Energy_ev	-3146.32949
PM7_Electronic_Energy_ev	-21729.04398
PM7_Dipole_Debye	4.16999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	288.88
PM7_COSMO_Volue_cubic_ang	313.65
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.7143484810444387
OPENEYE_Name	[(3~{Z})-3-hydrazinylidene-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2Cc3cc(=NN)[nH]nc3CC2
Canonical_SMILES	N/N=c/1[nH]nc2c(c1)CN(CC2)C(=O)c1ccccc1
InChI	1/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)/f/h18H
InChI_3D	1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,13,14,7,12,6,8,9,10,11,19,16,15,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s6;s8;s9;s13;d9;w10;s10s15;s11s12s14;s16;d11;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s17;s19;s19;/rC:4.3403,-5.264,0;3.4729,-4.7664,0;5.2079,-4.7666,0;3.473,-3.7612,0;5.208,-3.7614,0;4.3406,-3.2536,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4735,.0022,0;.8679,.5078,0;-.8653,-1.5069,0;;3.4748,-1.0035,0;-.8639,-2.5069,0;5.2069,-1.0037,0;4.3403,-5.764,0;3.0402,-5.017,0;5.6405,-5.0173,0;3.0393,-3.5124,0;5.6418,-3.5127,0;.8677,-2.0035,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;-.4337,.2487,0;-.4305,-2.7563,0;-1.2966,-2.7575,0;
Duplicates	DB13435_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t0.sdf