CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199389_p0 (2542344)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey VYDNJJPCRBUZJI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.4501

PSA 54.19

MR 91.7927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.11762

PM7_Total_Energy_ev -3518.35189

PM7_Electronic_Energy_ev -24913.21294

PM7_Dipole_Debye 3.16774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 358.03

PM7_COSMO_Volue_cubic_ang 384.44

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 2.8540775204359674

OPENEYE_Name ~{N}',~{N}'-dimethyl-~{N}-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]ethane-1,2-diamine

SMILES c1ccc(cc1)c2nc(no2)c3ccc(cc3)NCCN(C)C

Canonical_SMILES CN(CCNc1ccc(cc1)c1noc(n1)c1ccccc1)C

InChI 1/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3

InChI_3D 1S/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,21,19,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11;;;;s17;s13d14;d13;s12s17;s15s16s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;;-1.308,.9518,0;.1352,-6.0898,0;1.7166,-6.7962,0;1.9455,-4.1604,0;1.5377,-5.0734,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;1.1298,-5.9865,0;-.5007,1.5426,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;.0835,-5.5925,0;.1868,-6.5871,0;-.3621,-6.1415,0;1.3118,-7.0896,0;2.01,-7.2011,0;2.1215,-6.5028,0;2.402,-4.3643,0;1.489,-3.9565,0;1.0811,-4.8695,0;1.9942,-5.2774,0;2.8507,-3.1957,0;

Duplicates CHEMBL5199389_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	VYDNJJPCRBUZJI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.4501
PSA	54.19
MR	91.7927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.11762
PM7_Total_Energy_ev	-3518.35189
PM7_Electronic_Energy_ev	-24913.21294
PM7_Dipole_Debye	3.16774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	358.03
PM7_COSMO_Volue_cubic_ang	384.44
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	2.8540775204359674
OPENEYE_Name	~{N}',~{N}'-dimethyl-~{N}-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]ethane-1,2-diamine
SMILES	c1ccc(cc1)c2nc(no2)c3ccc(cc3)NCCN(C)C
Canonical_SMILES	CN(CCNc1ccc(cc1)c1noc(n1)c1ccccc1)C
InChI	1/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3
InChI_3D	1S/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,21,19,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11;;;;s17;s13d14;d13;s12s17;s15s16s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;;-1.308,.9518,0;.1352,-6.0898,0;1.7166,-6.7962,0;1.9455,-4.1604,0;1.5377,-5.0734,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;1.1298,-5.9865,0;-.5007,1.5426,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;.0835,-5.5925,0;.1868,-6.5871,0;-.3621,-6.1415,0;1.3118,-7.0896,0;2.01,-7.2011,0;2.1215,-6.5028,0;2.402,-4.3643,0;1.489,-3.9565,0;1.0811,-4.8695,0;1.9942,-5.2774,0;2.8507,-3.1957,0;
Duplicates	CHEMBL5199389_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p0.sdf