CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102146_m1_p7 (2308)

Formula C₁₈H₂₉N₄O₃

MW 349.45

InChIKey WFGZJWZXIQUMRZ-NFYRXWOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 8

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 1.24

logP 3.6727

PSA 123.45

MR 101.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.08322

PM7_Total_Energy_ev -4226.39243

PM7_Electronic_Energy_ev -30542.27858

PM7_Dipole_Debye 41.73462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -4.234

PM7_COSMO_Area_square_ang 426.23

PM7_COSMO_Volue_cubic_ang 444.7

PM7_Electron_Affinity_ev 4.234

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 5.381

PM7_Global_Hardness_ev 2.6905

PM7_Global_Softness_ev 0.3716781267422412

PM7_Chemical_Potential_ev -6.9245

PM7_Electronigativity_ev 6.9245

PM7_Back_Donation_Energy_ev -0.672625

PM7_Electrophilicity_ev 8.910741544322617

OPENEYE_Name diaminomethylene-[6-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]hexyl]ammonium

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

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

InChI 1/C18H28N4O3/c1-24-15-9-7-14(13-16(15)25-2)8-10-17(23)21-11-5-3-4-6-12-22-18(19)20/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,23)(H4,19,20,22)/p+1/fC18H29N4O3/h21-22H,19-20H2/q+1

InChI_3D 1S/C18H29N4O3/c1-24-15-9-7-14(13-16(15)25-2)8-10-17(23)21-11-5-3-4-6-12-22-18(19)20/h7-10,13,22H,3-6,11-12,19-20H2,1-2H3,(H,21,23)/b10-8+

AuxInfo 1/1/N:11,12,14,13,16,15,1,7,2,8,18,17,3,4,5,6,9,10,20,21,22,19,23,24,25/E:(19,20)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;s14;s15;s16;d10s17;s10;s10;s9s18;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s19;/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;10.3872,-4.0163,0;-2.3886,3.3732,0;.866,3.5104,0;6.9246,-3.0113,0;6.0593,-2.51,0;7.7899,-3.5125,0;5.194,-2.0088,0;8.6552,-4.0138,0;4.3287,-1.5075,0;9.5205,-4.5151,0;11.2525,-4.5176,0;10.3887,-3.0163,0;3.4634,-1.0063,0;4.3316,.4925,0;-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;6.674,-3.4439,0;7.1752,-2.5786,0;6.3099,-2.0774,0;5.8087,-2.9427,0;7.5393,-3.9452,0;8.0405,-3.0799,0;5.4446,-1.5761,0;4.9434,-2.4414,0;8.4046,-4.4465,0;8.9058,-3.5812,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.2518,-5.0176,0;11.6859,-4.2682,0;10.8221,-2.7669,0;9.956,-2.7657,0;3.03,-1.2556,0;9.5198,-5.0151,0;

Duplicates CHEMBL102146_m1_p7;CHEMBL1179831_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.sdf

Formula	C₁₈H₂₉N₄O₃
MW	349.45
InChIKey	WFGZJWZXIQUMRZ-NFYRXWOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	8
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	1.24
logP	3.6727
PSA	123.45
MR	101.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.08322
PM7_Total_Energy_ev	-4226.39243
PM7_Electronic_Energy_ev	-30542.27858
PM7_Dipole_Debye	41.73462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-4.234
PM7_COSMO_Area_square_ang	426.23
PM7_COSMO_Volue_cubic_ang	444.7
PM7_Electron_Affinity_ev	4.234
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	5.381
PM7_Global_Hardness_ev	2.6905
PM7_Global_Softness_ev	0.3716781267422412
PM7_Chemical_Potential_ev	-6.9245
PM7_Electronigativity_ev	6.9245
PM7_Back_Donation_Energy_ev	-0.672625
PM7_Electrophilicity_ev	8.910741544322617
OPENEYE_Name	diaminomethylene-[6-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]hexyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCCCC[NH+]=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCCC[NH]=C(N)N)ccc1OC
InChI	1/C18H28N4O3/c1-24-15-9-7-14(13-16(15)25-2)8-10-17(23)21-11-5-3-4-6-12-22-18(19)20/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,23)(H4,19,20,22)/p+1/fC18H29N4O3/h21-22H,19-20H2/q+1
InChI_3D	1S/C18H29N4O3/c1-24-15-9-7-14(13-16(15)25-2)8-10-17(23)21-11-5-3-4-6-12-22-18(19)20/h7-10,13,22H,3-6,11-12,19-20H2,1-2H3,(H,21,23)/b10-8+
AuxInfo	1/1/N:11,12,14,13,16,15,1,7,2,8,18,17,3,4,5,6,9,10,20,21,22,19,23,24,25/E:(19,20)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;s14;s15;s16;d10s17;s10;s10;s9s18;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s19;/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;10.3872,-4.0163,0;-2.3886,3.3732,0;.866,3.5104,0;6.9246,-3.0113,0;6.0593,-2.51,0;7.7899,-3.5125,0;5.194,-2.0088,0;8.6552,-4.0138,0;4.3287,-1.5075,0;9.5205,-4.5151,0;11.2525,-4.5176,0;10.3887,-3.0163,0;3.4634,-1.0063,0;4.3316,.4925,0;-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;6.674,-3.4439,0;7.1752,-2.5786,0;6.3099,-2.0774,0;5.8087,-2.9427,0;7.5393,-3.9452,0;8.0405,-3.0799,0;5.4446,-1.5761,0;4.9434,-2.4414,0;8.4046,-4.4465,0;8.9058,-3.5812,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.2518,-5.0176,0;11.6859,-4.2682,0;10.8221,-2.7669,0;9.956,-2.7657,0;3.03,-1.2556,0;9.5198,-5.0151,0;
Duplicates	CHEMBL102146_m1_p7;CHEMBL1179831_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102146_m1_p7.sdf