CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106459_s0_p0_t0 (6808)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey ARBHZAIGPOZDTK-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.1536

PSA 64.98

MR 94.5116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.9734

PM7_Total_Energy_ev -3497.73913

PM7_Electronic_Energy_ev -26211.86554

PM7_Dipole_Debye 6.25801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 368.51

PM7_COSMO_Volue_cubic_ang 400.79

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.743836744407425

OPENEYE_Name 2-methyl-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccccc2C

Canonical_SMILES N=C(NC(=O)c1ccccc1C)NCCCCc1ccccc1

InChI 1/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)/f/h20-22H

InChI_3D 1S/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)

AuxInfo 1/1/N:15,1,3,4,5,2,17,18,9,7,8,16,6,19,12,11,10,13,14,20,22,21,23/E:(3,4)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s12;s11;s16;s17;s18;w14;s13s14;s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-8.5001,2.1504,0;-.8675,.4975,0;.8675,.4975,0;-9.0051,1.2873,0;-7.5,2.1504,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5051,.4153,0;-7,1.2783,0;0,2.0104,0;-7.5,.4064,0;-6,1.2783,0;-4.5,2.1444,0;-7.0026,-.4611,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,1.2783,0;-5.5,2.1444,0;-4,3.0104,0;-5.5,.4123,0;0,-.5,0;-8.7488,2.5842,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5051,1.2895,0;-7.2494,2.583,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.7577,-.0162,0;-6.5688,-.2124,0;-7.4363,-.7098,0;-6.7538,-.8949,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-3,2.5104,0;-3,3.5104,0;-3.5,1.2783,0;-5.75,2.5774,0;-4.25,3.4434,0;

Duplicates CHEMBL106459_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	ARBHZAIGPOZDTK-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.1536
PSA	64.98
MR	94.5116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.9734
PM7_Total_Energy_ev	-3497.73913
PM7_Electronic_Energy_ev	-26211.86554
PM7_Dipole_Debye	6.25801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	368.51
PM7_COSMO_Volue_cubic_ang	400.79
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.743836744407425
OPENEYE_Name	2-methyl-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccccc2C
Canonical_SMILES	N=C(NC(=O)c1ccccc1C)NCCCCc1ccccc1
InChI	1/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)/f/h20-22H
InChI_3D	1S/C19H23N3O/c1-15-9-5-6-13-17(15)18(23)22-19(20)21-14-8-7-12-16-10-3-2-4-11-16/h2-6,9-11,13H,7-8,12,14H2,1H3,(H3,20,21,22,23)
AuxInfo	1/1/N:15,1,3,4,5,2,17,18,9,7,8,16,6,19,12,11,10,13,14,20,22,21,23/E:(3,4)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s12;s11;s16;s17;s18;w14;s13s14;s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-8.5001,2.1504,0;-.8675,.4975,0;.8675,.4975,0;-9.0051,1.2873,0;-7.5,2.1504,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5051,.4153,0;-7,1.2783,0;0,2.0104,0;-7.5,.4064,0;-6,1.2783,0;-4.5,2.1444,0;-7.0026,-.4611,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,1.2783,0;-5.5,2.1444,0;-4,3.0104,0;-5.5,.4123,0;0,-.5,0;-8.7488,2.5842,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5051,1.2895,0;-7.2494,2.583,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.7577,-.0162,0;-6.5688,-.2124,0;-7.4363,-.7098,0;-6.7538,-.8949,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-3,2.5104,0;-3,3.5104,0;-3.5,1.2783,0;-5.75,2.5774,0;-4.25,3.4434,0;
Duplicates	CHEMBL106459_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t0.sdf