CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189286_p0 (103533)

Formula C₁₄H₂₀N₄O₂

MW 276.34

InChIKey LEOJISUPFSWNMA-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.4819

PSA 94.98

MR 81.3318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.45393

PM7_Total_Energy_ev -3324.45896

PM7_Electronic_Energy_ev -23362.05179

PM7_Dipole_Debye 1.77354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 310.81

PM7_COSMO_Volue_cubic_ang 338.57

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.6181316347513173

OPENEYE_Name 6-[4-aminobutyl(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione

SMILES c1cc(cc2c1c(=O)[nH][nH]c2=O)N(CC)CCCCN

Canonical_SMILES NCCCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CC

InChI 1/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)/f/h16-17H

InChI_3D 1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)

AuxInfo 1/1/N:9,12,10,11,2,1,13,14,3,6,4,5,7,8,17,15,16,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;s10;s9;s10;s11;s7;s8s15;s13;s6s12s14;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5988,-.5094,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-1.732,-1.0082,0;-.8596,-5.5069,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8582,-6.5069,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.3494,-.076,0;-3.0322,-.26,0;-2.8482,-.9428,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2909,-6.7575,0;-.4248,-6.7563,0;

Duplicates ChEBI189286_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.sdf

Formula	C₁₄H₂₀N₄O₂
MW	276.34
InChIKey	LEOJISUPFSWNMA-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.4819
PSA	94.98
MR	81.3318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.45393
PM7_Total_Energy_ev	-3324.45896
PM7_Electronic_Energy_ev	-23362.05179
PM7_Dipole_Debye	1.77354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	310.81
PM7_COSMO_Volue_cubic_ang	338.57
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.6181316347513173
OPENEYE_Name	6-[4-aminobutyl(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione
SMILES	c1cc(cc2c1c(=O)[nH][nH]c2=O)N(CC)CCCCN
Canonical_SMILES	NCCCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CC
InChI	1/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)/f/h16-17H
InChI_3D	1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)
AuxInfo	1/1/N:9,12,10,11,2,1,13,14,3,6,4,5,7,8,17,15,16,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;s10;s9;s10;s11;s7;s8s15;s13;s6s12s14;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5988,-.5094,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-1.732,-1.0082,0;-.8596,-5.5069,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8582,-6.5069,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.3494,-.076,0;-3.0322,-.26,0;-2.8482,-.9428,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2909,-6.7575,0;-.4248,-6.7563,0;
Duplicates	ChEBI189286_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p0.sdf