CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105782_s0_p0_t0 (6017)

Formula C₁₈H₂₁N₃O₄

MW 343.38

InChIKey OERUPTYNADMLHW-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.3611

PSA 92.67

MR 96.2976

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.72202

PM7_Total_Energy_ev -4232.53225

PM7_Electronic_Energy_ev -31419.69516

PM7_Dipole_Debye 7.11636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 372.15

PM7_COSMO_Volue_cubic_ang 406.17

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.843759170013387

OPENEYE_Name 4-methyl-~{N}-[~{N}-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide

SMILES c1cc(ccc1C(=O)NC(=N)Nc2cc(c(c(c2)OC)OC)OC)C

Canonical_SMILES COc1cc(NC(=N)NC(=O)c2ccc(cc2)C)cc(c1OC)OC

InChI 1/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)/f/h19-21H

InChI_3D 1S/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)

AuxInfo 1/1/N:15,16,17,18,3,4,1,2,5,6,8,7,9,10,11,12,13,14,19,20,21,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(14,15)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s7;;s8;;;;w14;s9s14;s13s14;d13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;;0,2.0104,0;-1.732,-4,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;-1.732,-6.0104,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.8675,-5.4976,0;-4.3316,-5.4976,0;-.866,-7.5104,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;.0029,-6.0001,0;-3.467,-6.0001,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.6162,-5.0653,0;1.1188,-5.9299,0;1.2998,-5.2463,0;-4.0803,-5.0653,0;-4.5829,-5.9299,0;-4.7639,-5.2463,0;-.616,-7.0774,0;-1.116,-7.9434,0;-.433,-7.7604,0;.433,-2.75,0;-2.1651,-2.75,0;-1.299,-1.25,0;

Duplicates CHEMBL105782_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₃O₄
MW	343.38
InChIKey	OERUPTYNADMLHW-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.3611
PSA	92.67
MR	96.2976
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.72202
PM7_Total_Energy_ev	-4232.53225
PM7_Electronic_Energy_ev	-31419.69516
PM7_Dipole_Debye	7.11636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	372.15
PM7_COSMO_Volue_cubic_ang	406.17
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.843759170013387
OPENEYE_Name	4-methyl-~{N}-[~{N}-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)Nc2cc(c(c(c2)OC)OC)OC)C
Canonical_SMILES	COc1cc(NC(=N)NC(=O)c2ccc(cc2)C)cc(c1OC)OC
InChI	1/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)/f/h19-21H
InChI_3D	1S/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)
AuxInfo	1/1/N:15,16,17,18,3,4,1,2,5,6,8,7,9,10,11,12,13,14,19,20,21,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(14,15)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s7;;s8;;;;w14;s9s14;s13s14;d13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;;0,2.0104,0;-1.732,-4,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;-1.732,-6.0104,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.8675,-5.4976,0;-4.3316,-5.4976,0;-.866,-7.5104,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;.0029,-6.0001,0;-3.467,-6.0001,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.6162,-5.0653,0;1.1188,-5.9299,0;1.2998,-5.2463,0;-4.0803,-5.0653,0;-4.5829,-5.9299,0;-4.7639,-5.2463,0;-.616,-7.0774,0;-1.116,-7.9434,0;-.433,-7.7604,0;.433,-2.75,0;-2.1651,-2.75,0;-1.299,-1.25,0;
Duplicates	CHEMBL105782_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t0.sdf