CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189286_p7 (103534)

Formula C₁₄H₂₁N₄O₂

MW 277.35

InChIKey LEOJISUPFSWNMA-FJCLYWBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.0648

PSA 96.6

MR 82.5895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.5459

PM7_Total_Energy_ev -3331.14828

PM7_Electronic_Energy_ev -23677.32102

PM7_Dipole_Debye 31.86319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 313.58

PM7_COSMO_Volue_cubic_ang 341.01

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 6.266

PM7_Global_Hardness_ev 3.133

PM7_Global_Softness_ev 0.31918289179699966

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.78325

PM7_Electrophilicity_ev 8.55596616661347

OPENEYE_Name 4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butylammonium

SMILES c1cc(cc2c1c(=O)[nH][nH]c2=O)N(CC)CCCC[NH3+]

Canonical_SMILES CCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CCCC[NH3+]

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)/p+1/fC14H21N4O2/h15-17H/q+1

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)/p+1

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:41cCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/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;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;-.8625,-3.5069,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-.8639,-2.5069,0;-4.3323,.4881,0;-1.732,-1.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;-5.199,.9869,0;-.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;-.3625,-3.5062,0;-.8618,-4.0069,0;-1.3625,-3.5076,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-4.0829,.9215,0;-4.5816,.0548,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.9496,1.4203,0;-5.4484,.5535,0;-5.6324,1.2363,0;

Duplicates ChEBI189286_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.sdf

Formula	C₁₄H₂₁N₄O₂
MW	277.35
InChIKey	LEOJISUPFSWNMA-FJCLYWBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.0648
PSA	96.6
MR	82.5895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.5459
PM7_Total_Energy_ev	-3331.14828
PM7_Electronic_Energy_ev	-23677.32102
PM7_Dipole_Debye	31.86319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	313.58
PM7_COSMO_Volue_cubic_ang	341.01
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	6.266
PM7_Global_Hardness_ev	3.133
PM7_Global_Softness_ev	0.31918289179699966
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.78325
PM7_Electrophilicity_ev	8.55596616661347
OPENEYE_Name	4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butylammonium
SMILES	c1cc(cc2c1c(=O)[nH][nH]c2=O)N(CC)CCCC[NH3+]
Canonical_SMILES	CCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CCCC[NH3+]
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)/p+1/fC14H21N4O2/h15-17H/q+1
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)/p+1
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:41cCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/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;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;-.8625,-3.5069,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-.8639,-2.5069,0;-4.3323,.4881,0;-1.732,-1.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;-5.199,.9869,0;-.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;-.3625,-3.5062,0;-.8618,-4.0069,0;-1.3625,-3.5076,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-4.0829,.9215,0;-4.5816,.0548,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.9496,1.4203,0;-5.4484,.5535,0;-5.6324,1.2363,0;
Duplicates	ChEBI189286_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189286_p7.sdf