CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106210_s0_p0_t1 (6527)

Formula C₁₉H₁₈N₃O

MW 304.37

InChIKey QSMQUVCRKFYUEY-KVEGSPEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

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 3.61

logP 4.8298

PSA 78.97

MR 94.3103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.6462

PM7_Total_Energy_ev -3424.11698

PM7_Electronic_Energy_ev -25284.49442

PM7_Dipole_Debye 6.72955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.594

PM7_LUMO_Energy_ev -4.518

PM7_COSMO_Area_square_ang 337.61

PM7_COSMO_Volue_cubic_ang 367.29

PM7_Electron_Affinity_ev 4.518

PM7_Ionization_Energy_ev 11.594

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -8.056

PM7_Electronigativity_ev 8.056

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 9.171726399095535

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(1-naphthyl)ammonium

SMILES c1ccc2c(c1)cccc2[NH+]=C(N)NC(=O)c3ccc(cc3)C

Canonical_SMILES N/C(=[NH]c1cccc2c1cccc2)/NC(=O)c1ccc(cc1)C

InChI 1/C19H17N3O/c1-13-9-11-15(12-10-13)18(23)22-19(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H3,20,21,22,23)/p+1/fC19H18N3O/h21-22H,20H2/q+1

InChI_3D 1S/C19H18N3O/c1-13-9-11-15(12-10-13)18(23)22-19(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-12,21H,20H2,1H3,(H,22,23)/b21-19+

AuxInfo 1/1/N:19,1,2,3,4,6,5,11,9,10,7,8,15,12,14,13,16,17,18,20,22,21,23/E:(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;s14;;s15;s18;s17s18;s16w18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4517,6.7622,0;5.1867,6.7668,0;3.449,7.7674,0;5.184,7.772,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3206,6.267,0;4.3152,8.2774,0;2.6012,1.5124,0;4.3232,5.267,0;3.4612,3.7647,0;4.3125,9.2774,0;4.3286,3.267,0;3.4585,4.7647,0;2.5965,3.2624,0;5.1906,4.7693,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0197,6.5104,0;5.62,6.5174,0;3.0146,8.0149,0;5.6171,8.0219,0;3.9064,1.258,0;3.8125,9.2761,0;4.8125,9.2787,0;4.3112,9.7774,0;4.7609,3.5182,0;4.3299,2.767,0;3.0249,5.0135,0;2.1628,3.5112,0;

Duplicates CHEMBL106210_s0_p0_t1;CHEMBL106210_s0_p7_t0;CHEMBL106210_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.sdf

Formula	C₁₉H₁₈N₃O
MW	304.37
InChIKey	QSMQUVCRKFYUEY-KVEGSPEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
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	3.61
logP	4.8298
PSA	78.97
MR	94.3103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.6462
PM7_Total_Energy_ev	-3424.11698
PM7_Electronic_Energy_ev	-25284.49442
PM7_Dipole_Debye	6.72955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.594
PM7_LUMO_Energy_ev	-4.518
PM7_COSMO_Area_square_ang	337.61
PM7_COSMO_Volue_cubic_ang	367.29
PM7_Electron_Affinity_ev	4.518
PM7_Ionization_Energy_ev	11.594
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-8.056
PM7_Electronigativity_ev	8.056
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	9.171726399095535
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(1-naphthyl)ammonium
SMILES	c1ccc2c(c1)cccc2[NH+]=C(N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N/C(=[NH]c1cccc2c1cccc2)/NC(=O)c1ccc(cc1)C
InChI	1/C19H17N3O/c1-13-9-11-15(12-10-13)18(23)22-19(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H3,20,21,22,23)/p+1/fC19H18N3O/h21-22H,20H2/q+1
InChI_3D	1S/C19H18N3O/c1-13-9-11-15(12-10-13)18(23)22-19(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-12,21H,20H2,1H3,(H,22,23)/b21-19+
AuxInfo	1/1/N:19,1,2,3,4,6,5,11,9,10,7,8,15,12,14,13,16,17,18,20,22,21,23/E:(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;s14;;s15;s18;s17s18;s16w18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4517,6.7622,0;5.1867,6.7668,0;3.449,7.7674,0;5.184,7.772,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3206,6.267,0;4.3152,8.2774,0;2.6012,1.5124,0;4.3232,5.267,0;3.4612,3.7647,0;4.3125,9.2774,0;4.3286,3.267,0;3.4585,4.7647,0;2.5965,3.2624,0;5.1906,4.7693,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0197,6.5104,0;5.62,6.5174,0;3.0146,8.0149,0;5.6171,8.0219,0;3.9064,1.258,0;3.8125,9.2761,0;4.8125,9.2787,0;4.3112,9.7774,0;4.7609,3.5182,0;4.3299,2.767,0;3.0249,5.0135,0;2.1628,3.5112,0;
Duplicates	CHEMBL106210_s0_p0_t1;CHEMBL106210_s0_p7_t0;CHEMBL106210_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t1.sdf