CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110502_s0_p0_t0 (11349)

Formula C₁₆H₁₇N₃O

MW 267.33

InChIKey HDTLMHJDLUFEAL-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

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 3.29

logP 3.3309

PSA 64.98

MR 80.0906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.90506

PM7_Total_Energy_ev -3047.81606

PM7_Electronic_Energy_ev -20459.74503

PM7_Dipole_Debye 7.80328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 315.71

PM7_COSMO_Volue_cubic_ang 331.47

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.78260395830823

OPENEYE_Name ~{N}-(~{N}-benzylcarbamimidoyl)-4-methyl-benzamide

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

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCc1ccccc1

InChI 1/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)/f/h17-19H

InChI_3D 1S/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)

AuxInfo 1/1/N:15,1,2,3,6,7,8,9,4,5,16,11,12,10,13,14,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;w14;s13s14;s14s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,7.5079,0;-.8646,7.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5131,0;-.8646,8.5131,0;-1.7321,7.0104,0;-1.7321,9.0208,0;0,2.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;-1.7321,10.0208,0;0,3.0104,0;-1.7321,4.0104,0;-.866,5.5104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,7.2573,0;-.4319,7.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,8.7618,0;-.4308,8.7618,0;-2.2321,10.0208,0;-1.2321,10.0208,0;-1.7321,10.5208,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,3.5104,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates CHEMBL110502_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.sdf

Formula	C₁₆H₁₇N₃O
MW	267.33
InChIKey	HDTLMHJDLUFEAL-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
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	3.29
logP	3.3309
PSA	64.98
MR	80.0906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.90506
PM7_Total_Energy_ev	-3047.81606
PM7_Electronic_Energy_ev	-20459.74503
PM7_Dipole_Debye	7.80328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	315.71
PM7_COSMO_Volue_cubic_ang	331.47
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.78260395830823
OPENEYE_Name	~{N}-(~{N}-benzylcarbamimidoyl)-4-methyl-benzamide
SMILES	c1ccc(cc1)CNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCc1ccccc1
InChI	1/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)/f/h17-19H
InChI_3D	1S/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
AuxInfo	1/1/N:15,1,2,3,6,7,8,9,4,5,16,11,12,10,13,14,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;w14;s13s14;s14s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,7.5079,0;-.8646,7.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5131,0;-.8646,8.5131,0;-1.7321,7.0104,0;-1.7321,9.0208,0;0,2.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;-1.7321,10.0208,0;0,3.0104,0;-1.7321,4.0104,0;-.866,5.5104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,7.2573,0;-.4319,7.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,8.7618,0;-.4308,8.7618,0;-2.2321,10.0208,0;-1.2321,10.0208,0;-1.7321,10.5208,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,3.5104,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	CHEMBL110502_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t0.sdf