CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106210_s0_p0_t0 (6526)

Formula C₁₉H₁₇N₃O

MW 303.36

InChIKey QSMQUVCRKFYUEY-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

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 4.29

logP 4.4885

PSA 64.98

MR 94.3276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.17626

PM7_Total_Energy_ev -3416.18729

PM7_Electronic_Energy_ev -24913.10912

PM7_Dipole_Debye 6.51626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 334.75

PM7_COSMO_Volue_cubic_ang 364.72

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 2.763910913140312

OPENEYE_Name 4-methyl-~{N}-[~{N}-(1-naphthyl)carbamimidoyl]benzamide

SMILES c1ccc2c(c1)cccc2NC(=N)NC(=O)c3ccc(cc3)C

Canonical_SMILES N=C(Nc1cccc2c1cccc2)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)/f/h20-22H

InChI_3D 1S/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)

AuxInfo 1/1/N:19,1,2,3,4,6,5,11,9,10,7,8,15,12,14,13,16,17,18,20,21,22,23/E:(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;s14;;s15;w18;s16s18;s17s18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0624,1.5216,0;6.9259,3.0265,0;6.9343,1.0213,0;7.7977,2.5262,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0626,2.5217,0;7.8064,1.5211,0;2.6012,1.5124,0;5.1953,3.0193,0;3.4632,3.0147,0;8.6737,1.0234,0;3.4605,4.0147,0;2.5985,2.5124,0;4.3306,2.517,0;5.1926,4.0193,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6297,1.2711,0;6.9238,3.5265,0;6.9341,.5213,0;8.2293,2.7786,0;3.9064,1.258,0;8.4249,.5897,0;8.9226,1.4571,0;9.1074,.7746,0;3.8929,4.2659,0;2.1648,2.7612,0;4.3319,2.017,0;

Duplicates CHEMBL106210_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.sdf

Formula	C₁₉H₁₇N₃O
MW	303.36
InChIKey	QSMQUVCRKFYUEY-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
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	4.29
logP	4.4885
PSA	64.98
MR	94.3276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.17626
PM7_Total_Energy_ev	-3416.18729
PM7_Electronic_Energy_ev	-24913.10912
PM7_Dipole_Debye	6.51626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	334.75
PM7_COSMO_Volue_cubic_ang	364.72
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	2.763910913140312
OPENEYE_Name	4-methyl-~{N}-[~{N}-(1-naphthyl)carbamimidoyl]benzamide
SMILES	c1ccc2c(c1)cccc2NC(=N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N=C(Nc1cccc2c1cccc2)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)/f/h20-22H
InChI_3D	1S/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)
AuxInfo	1/1/N:19,1,2,3,4,6,5,11,9,10,7,8,15,12,14,13,16,17,18,20,21,22,23/E:(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;s14;;s15;w18;s16s18;s17s18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0624,1.5216,0;6.9259,3.0265,0;6.9343,1.0213,0;7.7977,2.5262,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0626,2.5217,0;7.8064,1.5211,0;2.6012,1.5124,0;5.1953,3.0193,0;3.4632,3.0147,0;8.6737,1.0234,0;3.4605,4.0147,0;2.5985,2.5124,0;4.3306,2.517,0;5.1926,4.0193,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6297,1.2711,0;6.9238,3.5265,0;6.9341,.5213,0;8.2293,2.7786,0;3.9064,1.258,0;8.4249,.5897,0;8.9226,1.4571,0;9.1074,.7746,0;3.8929,4.2659,0;2.1648,2.7612,0;4.3319,2.017,0;
Duplicates	CHEMBL106210_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106210_s0_p0_t0.sdf