CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108782_s0_p0_t0 (9408)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey DNIXDOZXANWHOL-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.5998

PSA 74.21

MR 91.2306

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.67107

PM7_Total_Energy_ev -3642.71293

PM7_Electronic_Energy_ev -26384.36878

PM7_Dipole_Debye 8.05554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 360.01

PM7_COSMO_Volue_cubic_ang 383.58

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.82007129016127

OPENEYE_Name 4-methyl-~{N}-[~{N}-(3-phenoxypropyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)OCCCNC(=N)NC(=O)c2ccc(cc2)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCCOc1ccccc1

InChI 1/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)/f/h19-21H

InChI_3D 1S/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)

AuxInfo 1/1/N:15,1,2,3,16,8,9,6,7,4,5,17,18,11,10,12,13,14,19,21,20,22,23/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s16;w14;s13s14;s14s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.7928,4.5079,0;-6.9253,6.0104,0;-8.6633,5.0105,0;-7.7958,6.513,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9282,5.0104,0;-8.6693,6.0156,0;0,2.0104,0;-6.0622,4.5104,0;-4.3301,4.5104,0;-9.5353,6.5156,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,3.5104,0;-5.1962,5.0104,0;-3.4641,5.0104,0;-6.0622,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7921,4.0079,0;-6.4919,6.2598,0;-9.0956,4.7592,0;-7.7944,7.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7853,6.0826,0;-9.2853,6.9486,0;-9.9683,6.7656,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,3.2604,0;-5.1962,5.5104,0;-3.4641,5.5104,0;

Duplicates CHEMBL108782_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	DNIXDOZXANWHOL-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.5998
PSA	74.21
MR	91.2306
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.67107
PM7_Total_Energy_ev	-3642.71293
PM7_Electronic_Energy_ev	-26384.36878
PM7_Dipole_Debye	8.05554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	360.01
PM7_COSMO_Volue_cubic_ang	383.58
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.82007129016127
OPENEYE_Name	4-methyl-~{N}-[~{N}-(3-phenoxypropyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)OCCCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCCOc1ccccc1
InChI	1/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)/f/h19-21H
InChI_3D	1S/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)
AuxInfo	1/1/N:15,1,2,3,16,8,9,6,7,4,5,17,18,11,10,12,13,14,19,21,20,22,23/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s16;w14;s13s14;s14s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.7928,4.5079,0;-6.9253,6.0104,0;-8.6633,5.0105,0;-7.7958,6.513,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9282,5.0104,0;-8.6693,6.0156,0;0,2.0104,0;-6.0622,4.5104,0;-4.3301,4.5104,0;-9.5353,6.5156,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,3.5104,0;-5.1962,5.0104,0;-3.4641,5.0104,0;-6.0622,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7921,4.0079,0;-6.4919,6.2598,0;-9.0956,4.7592,0;-7.7944,7.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7853,6.0826,0;-9.2853,6.9486,0;-9.9683,6.7656,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,3.2604,0;-5.1962,5.5104,0;-3.4641,5.5104,0;
Duplicates	CHEMBL108782_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t0.sdf