CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109848_s0_p7_t0 (10614)

Formula C₁₅H₁₈N₃O

MW 256.33

InChIKey WXRHTXUXKIHINM-IRQLGYKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 1.4904

PSA 53.82

MR 84.5157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.64368

PM7_Total_Energy_ev -2901.308

PM7_Electronic_Energy_ev -20326.59354

PM7_Dipole_Debye 11.19018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -8.547

PM7_COSMO_Area_square_ang 279.38

PM7_COSMO_Volue_cubic_ang 309.34

PM7_Electron_Affinity_ev 8.547

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 3.345

PM7_Global_Hardness_ev 1.6725

PM7_Global_Softness_ev 0.5979073243647235

PM7_Chemical_Potential_ev -10.2195

PM7_Electronigativity_ev 10.2195

PM7_Back_Donation_Energy_ev -0.418125

PM7_Electrophilicity_ev 31.222176457399105

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]acetamide

SMILES c1cc2c(c(c1)NC(=O)C)CCCC2[C+]3C=NC=N3

Canonical_SMILES CC(=O)Nc1cccc2c1CCC[C@@H]2[C@H]1C=NC=N1

InChI 1/C15H15N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13H,2,5-6H2,1H3/p+1/fC15H16N3O/h18H/q+1

InChI_3D 1S/C15H17N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13,15H,2,5-6H2,1H3,(H,18,19)/t13-,15+/m0/s1

AuxInfo 1/5/N:15,12,1,2,11,13,3,7,8,10,4,5,14,6,9,17,16,18,19/F:m/CRV:15+1,19-1/rA:35cCCCCCCCCC+CCCCCCNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;s10;d8s9;d7s8;s6s10;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-5.3255,2.8517,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-5.8573,3.6985,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.793,1.9677,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-6.2807,3.4326,0;-5.4339,3.9644,0;-6.1232,4.1219,0;-4.0924,3.3308,0;

Duplicates CHEMBL109848_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.sdf

Formula	C₁₅H₁₈N₃O
MW	256.33
InChIKey	WXRHTXUXKIHINM-IRQLGYKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	1.4904
PSA	53.82
MR	84.5157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.64368
PM7_Total_Energy_ev	-2901.308
PM7_Electronic_Energy_ev	-20326.59354
PM7_Dipole_Debye	11.19018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-8.547
PM7_COSMO_Area_square_ang	279.38
PM7_COSMO_Volue_cubic_ang	309.34
PM7_Electron_Affinity_ev	8.547
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	3.345
PM7_Global_Hardness_ev	1.6725
PM7_Global_Softness_ev	0.5979073243647235
PM7_Chemical_Potential_ev	-10.2195
PM7_Electronigativity_ev	10.2195
PM7_Back_Donation_Energy_ev	-0.418125
PM7_Electrophilicity_ev	31.222176457399105
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]acetamide
SMILES	c1cc2c(c(c1)NC(=O)C)CCCC2[C+]3C=NC=N3
Canonical_SMILES	CC(=O)Nc1cccc2c1CCC[C@@H]2[C@H]1C=NC=N1
InChI	1/C15H15N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13H,2,5-6H2,1H3/p+1/fC15H16N3O/h18H/q+1
InChI_3D	1S/C15H17N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13,15H,2,5-6H2,1H3,(H,18,19)/t13-,15+/m0/s1
AuxInfo	1/5/N:15,12,1,2,11,13,3,7,8,10,4,5,14,6,9,17,16,18,19/F:m/CRV:15+1,19-1/rA:35cCCCCCCCCC+CCCCCCNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;s10;d8s9;d7s8;s6s10;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-5.3255,2.8517,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-5.8573,3.6985,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.793,1.9677,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-6.2807,3.4326,0;-5.4339,3.9644,0;-6.1232,4.1219,0;-4.0924,3.3308,0;
Duplicates	CHEMBL109848_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109848_s0_p7_t0.sdf