CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106459_s0_p0_t1 (6809)

Formula C₁₉H₂₄N₃O

MW 310.42

InChIKey ARBHZAIGPOZDTK-FMCAVVFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3678

PSA 78.97

MR 95.4743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.50853

PM7_Total_Energy_ev -3505.79136

PM7_Electronic_Energy_ev -26873.63877

PM7_Dipole_Debye 13.08782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.384

PM7_LUMO_Energy_ev -4.339

PM7_COSMO_Area_square_ang 367.19

PM7_COSMO_Volue_cubic_ang 400.53

PM7_Electron_Affinity_ev 4.339

PM7_Ionization_Energy_ev 11.384

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 8.772630553584102

OPENEYE_Name (~{E})-[amino-[(2-methylbenzoyl)amino]methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccccc2C

Canonical_SMILES N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1ccccc1C

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)/p+1/fC19H24N3O/h21-22H,20H2/q+1

InChI_3D 1S/C19H24N3O/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/h2-6,9-11,13,21H,7-8,12,14,20H2,1H3,(H,22,23)/b21-19+

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:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s12;s11;s16;s17;s18;s14;s13s14;w14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;.86,11.5105,0;-.8675,.4975,0;.8675,.4975,0;1.7231,12.0155,0;.86,10.5104,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,11.5155,0;1.732,10.0104,0;0,2.0104,0;2.604,10.5104,0;1.732,9.0104,0;.866,7.5104,0;3.4715,10.013,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1.732,7.0104,0;.866,8.5104,0;0,7.0104,0;2.5981,8.5104,0;0,-.5,0;.4262,11.7592,0;-1.3001,.2469,0;1.3001,.2469,0;1.7209,12.5155,0;.4274,10.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0266,11.7681,0;3.7202,10.4467,0;3.2228,9.5792,0;3.9053,9.7642,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;2.1651,7.2604,0;1.732,6.5104,0;.433,8.7604,0;-.433,7.2604,0;

Duplicates CHEMBL106459_s0_p0_t1;CHEMBL106459_s0_p7_t0;CHEMBL106459_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.sdf

Formula	C₁₉H₂₄N₃O
MW	310.42
InChIKey	ARBHZAIGPOZDTK-FMCAVVFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3678
PSA	78.97
MR	95.4743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.50853
PM7_Total_Energy_ev	-3505.79136
PM7_Electronic_Energy_ev	-26873.63877
PM7_Dipole_Debye	13.08782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.384
PM7_LUMO_Energy_ev	-4.339
PM7_COSMO_Area_square_ang	367.19
PM7_COSMO_Volue_cubic_ang	400.53
PM7_Electron_Affinity_ev	4.339
PM7_Ionization_Energy_ev	11.384
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	8.772630553584102
OPENEYE_Name	(~{E})-[amino-[(2-methylbenzoyl)amino]methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccccc2C
Canonical_SMILES	N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1ccccc1C
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)/p+1/fC19H24N3O/h21-22H,20H2/q+1
InChI_3D	1S/C19H24N3O/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/h2-6,9-11,13,21H,7-8,12,14,20H2,1H3,(H,22,23)/b21-19+
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:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s12;s11;s16;s17;s18;s14;s13s14;w14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;.86,11.5105,0;-.8675,.4975,0;.8675,.4975,0;1.7231,12.0155,0;.86,10.5104,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,11.5155,0;1.732,10.0104,0;0,2.0104,0;2.604,10.5104,0;1.732,9.0104,0;.866,7.5104,0;3.4715,10.013,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1.732,7.0104,0;.866,8.5104,0;0,7.0104,0;2.5981,8.5104,0;0,-.5,0;.4262,11.7592,0;-1.3001,.2469,0;1.3001,.2469,0;1.7209,12.5155,0;.4274,10.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0266,11.7681,0;3.7202,10.4467,0;3.2228,9.5792,0;3.9053,9.7642,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;2.1651,7.2604,0;1.732,6.5104,0;.433,8.7604,0;-.433,7.2604,0;
Duplicates	CHEMBL106459_s0_p0_t1;CHEMBL106459_s0_p7_t0;CHEMBL106459_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106459_s0_p0_t1.sdf