CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11235_p0 (9075)

Formula C₁₆H₂₂N₄O

MW 286.38

InChIKey GULNIHOSWFYMRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.0534

PSA 41.49

MR 84.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.38005

PM7_Total_Energy_ev -3300.98758

PM7_Electronic_Energy_ev -24726.19152

PM7_Dipole_Debye 2.25942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 333.32

PM7_COSMO_Volue_cubic_ang 368.93

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.239697996239276

OPENEYE_Name ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyrimidin-2-yl-ethane-1,2-diamine

SMILES c1cc(ccc1CN(c2ncccn2)CCN(C)C)OC

Canonical_SMILES COc1ccc(cc1)CN(c1ncccn1)CCN(C)C

InChI 1/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

InChI_3D 1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

AuxInfo 1/0/N:11,12,13,5,1,2,3,4,6,7,16,15,14,8,9,10,17,18,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(17,18)/rA:43nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;;s8;;s15;s6d10;d7s10;s10s14s15;s11s12s16;s9s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:4.3256,-.5024,0;5.1975,.9976,0;5.1947,-1.0075,0;6.0665,.4925,0;;0,1.0051,0;.8674,-.4976,0;4.3314,.4976,0;6.0696,-.5126,0;1.7348,1.0051,0;3.4784,5.0001,0;1.7464,5.0051,0;6.9313,-2.0151,0;3.4668,1.0001,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;2.6109,4.5026,0;6.9341,-1.0151,0;3.8915,-.7505,0;5.1982,1.4976,0;5.1918,-1.5075,0;6.4995,.7425,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.7272,4.5663,0;3.2297,5.4338,0;3.9121,5.2488,0;1.9976,5.4374,0;1.4951,4.5728,0;1.3141,5.2563,0;6.4313,-2.0137,0;6.9298,-2.5151,0;7.4313,-2.0166,0;3.7181,1.4324,0;3.2156,.5678,0;2.1052,2.504,0;3.1052,2.5011,0;3.108,3.5011,0;2.108,3.504,0;

Duplicates DB11235_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.sdf

Formula	C₁₆H₂₂N₄O
MW	286.38
InChIKey	GULNIHOSWFYMRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.0534
PSA	41.49
MR	84.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.38005
PM7_Total_Energy_ev	-3300.98758
PM7_Electronic_Energy_ev	-24726.19152
PM7_Dipole_Debye	2.25942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	333.32
PM7_COSMO_Volue_cubic_ang	368.93
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.239697996239276
OPENEYE_Name	~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyrimidin-2-yl-ethane-1,2-diamine
SMILES	c1cc(ccc1CN(c2ncccn2)CCN(C)C)OC
Canonical_SMILES	COc1ccc(cc1)CN(c1ncccn1)CCN(C)C
InChI	1/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
InChI_3D	1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
AuxInfo	1/0/N:11,12,13,5,1,2,3,4,6,7,16,15,14,8,9,10,17,18,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(17,18)/rA:43nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;;s8;;s15;s6d10;d7s10;s10s14s15;s11s12s16;s9s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:4.3256,-.5024,0;5.1975,.9976,0;5.1947,-1.0075,0;6.0665,.4925,0;;0,1.0051,0;.8674,-.4976,0;4.3314,.4976,0;6.0696,-.5126,0;1.7348,1.0051,0;3.4784,5.0001,0;1.7464,5.0051,0;6.9313,-2.0151,0;3.4668,1.0001,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;2.6109,4.5026,0;6.9341,-1.0151,0;3.8915,-.7505,0;5.1982,1.4976,0;5.1918,-1.5075,0;6.4995,.7425,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.7272,4.5663,0;3.2297,5.4338,0;3.9121,5.2488,0;1.9976,5.4374,0;1.4951,4.5728,0;1.3141,5.2563,0;6.4313,-2.0137,0;6.9298,-2.5151,0;7.4313,-2.0166,0;3.7181,1.4324,0;3.2156,.5678,0;2.1052,2.504,0;3.1052,2.5011,0;3.108,3.5011,0;2.108,3.504,0;
Duplicates	DB11235_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p0.sdf