CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11235_p7 (9076)

Formula C₁₆H₂₃N₄O

MW 287.38

InChIKey GULNIHOSWFYMRN-JNSCPYLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 0.6363

PSA 42.69

MR 85.7927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.18752

PM7_Total_Energy_ev -3308.22799

PM7_Electronic_Energy_ev -25300.40221

PM7_Dipole_Debye 15.8774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 330.69

PM7_COSMO_Volue_cubic_ang 373.86

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -7.441

PM7_Electronigativity_ev 7.441

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 7.620214836223507

OPENEYE_Name 2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1CN(c2ncccn2)CC[NH+](C)C)OC

Canonical_SMILES COc1ccc(cc1)CN(c1ncccn1)CC[NH+](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/p+1/fC16H23N4O/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;;0,1.0051,0;.8674,-.4976,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;5.6985,.8597,0;6.0606,-.5074,0;1.7522,7.0155,0;2.6052,2.5026,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.196,-.0049,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.2662,1.1109,0;6.1308,.6084,0;5.9497,1.292,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;1.5009,6.5832,0;2.0034,7.4478,0;1.3199,7.2667,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;4.5827,.9299,0;4.0802,.0653,0;4.9447,-.4372,0;

Duplicates DB11235_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.sdf

Formula	C₁₆H₂₃N₄O
MW	287.38
InChIKey	GULNIHOSWFYMRN-JNSCPYLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	0.6363
PSA	42.69
MR	85.7927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.18752
PM7_Total_Energy_ev	-3308.22799
PM7_Electronic_Energy_ev	-25300.40221
PM7_Dipole_Debye	15.8774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	330.69
PM7_COSMO_Volue_cubic_ang	373.86
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-7.441
PM7_Electronigativity_ev	7.441
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	7.620214836223507
OPENEYE_Name	2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1CN(c2ncccn2)CC[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1)CN(c1ncccn1)CC[NH+](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/p+1/fC16H23N4O/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;;0,1.0051,0;.8674,-.4976,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;5.6985,.8597,0;6.0606,-.5074,0;1.7522,7.0155,0;2.6052,2.5026,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.196,-.0049,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.2662,1.1109,0;6.1308,.6084,0;5.9497,1.292,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;1.5009,6.5832,0;2.0034,7.4478,0;1.3199,7.2667,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;4.5827,.9299,0;4.0802,.0653,0;4.9447,-.4372,0;
Duplicates	DB11235_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11235_p7.sdf