CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101722_m1_p7 (1851)

Formula C₁₅H₂₃N₄O₃

MW 307.37

InChIKey HERMNPYBMNVHJX-RTRMAIAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 2.5024

PSA 123.45

MR 86.6162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.68541

PM7_Total_Energy_ev -3776.45032

PM7_Electronic_Energy_ev -26538.87806

PM7_Dipole_Debye 24.92988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 360.39

PM7_COSMO_Volue_cubic_ang 377.99

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -7.133

PM7_Electronigativity_ev 7.133

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 8.376636318735594

OPENEYE_Name diaminomethylene-[3-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCC[NH+]=C(N)N)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)NCCC[NH]=C(N)N)ccc1OC

InChI 1/C15H22N4O3/c1-21-12-6-4-11(10-13(12)22-2)5-7-14(20)18-8-3-9-19-15(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)(H4,16,17,19)/p+1/fC15H23N4O3/h18-19H,16-17H2/q+1

InChI_3D 1S/C15H23N4O3/c1-21-12-6-4-11(10-13(12)22-2)5-7-14(20)18-8-3-9-19-15(16)17/h4-7,10,19H,3,8-9,16-17H2,1-2H3,(H,18,20)/b7-5+

AuxInfo 1/1/N:11,12,13,1,7,2,8,15,14,3,4,5,6,9,10,17,18,19,16,20,21,22/E:(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;d10s14;s10;s10;s9s15;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.7913,-2.5125,0;-2.3886,3.3732,0;.866,3.5104,0;6.0622,-.51,0;6.9275,-1.0113,0;5.1969,-.0088,0;7.7928,-1.5125,0;8.6566,-3.0138,0;6.9246,-3.0113,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;7.1781,-.5786,0;6.6769,-1.4439,0;4.9463,-.4414,0;5.4475,.4239,0;9.09,-2.7644,0;8.6559,-3.5138,0;6.9239,-3.5113,0;6.4919,-2.7607,0;4.3323,.9925,0;8.2262,-1.2632,0;

Duplicates CHEMBL101722_m1_p7;CHEMBL1179824_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.sdf

Formula	C₁₅H₂₃N₄O₃
MW	307.37
InChIKey	HERMNPYBMNVHJX-RTRMAIAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	2.5024
PSA	123.45
MR	86.6162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.68541
PM7_Total_Energy_ev	-3776.45032
PM7_Electronic_Energy_ev	-26538.87806
PM7_Dipole_Debye	24.92988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	360.39
PM7_COSMO_Volue_cubic_ang	377.99
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-7.133
PM7_Electronigativity_ev	7.133
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	8.376636318735594
OPENEYE_Name	diaminomethylene-[3-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCC[NH+]=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCC[NH]=C(N)N)ccc1OC
InChI	1/C15H22N4O3/c1-21-12-6-4-11(10-13(12)22-2)5-7-14(20)18-8-3-9-19-15(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)(H4,16,17,19)/p+1/fC15H23N4O3/h18-19H,16-17H2/q+1
InChI_3D	1S/C15H23N4O3/c1-21-12-6-4-11(10-13(12)22-2)5-7-14(20)18-8-3-9-19-15(16)17/h4-7,10,19H,3,8-9,16-17H2,1-2H3,(H,18,20)/b7-5+
AuxInfo	1/1/N:11,12,13,1,7,2,8,15,14,3,4,5,6,9,10,17,18,19,16,20,21,22/E:(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;d10s14;s10;s10;s9s15;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.7913,-2.5125,0;-2.3886,3.3732,0;.866,3.5104,0;6.0622,-.51,0;6.9275,-1.0113,0;5.1969,-.0088,0;7.7928,-1.5125,0;8.6566,-3.0138,0;6.9246,-3.0113,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;7.1781,-.5786,0;6.6769,-1.4439,0;4.9463,-.4414,0;5.4475,.4239,0;9.09,-2.7644,0;8.6559,-3.5138,0;6.9239,-3.5113,0;6.4919,-2.7607,0;4.3323,.9925,0;8.2262,-1.2632,0;
Duplicates	CHEMBL101722_m1_p7;CHEMBL1179824_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101722_m1_p7.sdf