CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111110_s0_p0 (12065)

Formula C₁₉H₁₇N₃O

MW 303.36

InChIKey XULKFTXMBWNOFW-KHPKMBOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.2005

PSA 70.18

MR 94.3276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.04741

PM7_Total_Energy_ev -3415.90362

PM7_Electronic_Energy_ev -24881.83102

PM7_Dipole_Debye 3.61084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 332.06

PM7_COSMO_Volue_cubic_ang 368.73

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 3.555189186440678

OPENEYE_Name 6-carbamimidoyl-~{N}-methyl-~{N}-phenyl-naphthalene-2-carboxamide

SMILES c1ccc(cc1)N(C(=O)c2ccc3cc(ccc3c2)C(=N)N)C

Canonical_SMILES O=C(N(c1ccccc1)C)c1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C19H17N3O/c1-22(17-5-3-2-4-6-17)19(23)16-10-8-13-11-15(18(20)21)9-7-14(13)12-16/h2-12H,1H3,(H3,20,21)/f/h20H,21H2

InChI_3D 1S/C19H17N3O/c1-22(17-5-3-2-4-6-17)19(23)16-10-8-13-11-15(18(20)21)9-7-14(13)12-16/h2-12H,1H3,(H3,20,21)

AuxInfo 1/1/N:19,1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,20,21,22,23/E:(3,4)(5,6)(20,21)/F:m/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;;w17;s17;s16s18s19;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s21;/rC:8.4616,2.8894,0;8.4648,1.8894,0;7.5969,3.3917,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;7.5944,1.3866,0;6.7265,2.8889,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.7209,1.8838,0;-.8653,-.5012,0;4.9888,1.8833,0;5.8552,.3835,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.855,1.3835,0;4.9885,2.8833,0;8.8946,3.1396,0;8.8983,1.6402,0;7.5975,3.8917,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.596,.8866,0;6.2942,3.1401,0;.8677,-.9978,0;2.5999,2.0124,0;6.3552,.3837,0;5.3552,.3834,0;5.8554,-.1165,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;

Duplicates CHEMBL111110_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.sdf

Formula	C₁₉H₁₇N₃O
MW	303.36
InChIKey	XULKFTXMBWNOFW-KHPKMBOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.2005
PSA	70.18
MR	94.3276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.04741
PM7_Total_Energy_ev	-3415.90362
PM7_Electronic_Energy_ev	-24881.83102
PM7_Dipole_Debye	3.61084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	332.06
PM7_COSMO_Volue_cubic_ang	368.73
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	3.555189186440678
OPENEYE_Name	6-carbamimidoyl-~{N}-methyl-~{N}-phenyl-naphthalene-2-carboxamide
SMILES	c1ccc(cc1)N(C(=O)c2ccc3cc(ccc3c2)C(=N)N)C
Canonical_SMILES	O=C(N(c1ccccc1)C)c1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C19H17N3O/c1-22(17-5-3-2-4-6-17)19(23)16-10-8-13-11-15(18(20)21)9-7-14(13)12-16/h2-12H,1H3,(H3,20,21)/f/h20H,21H2
InChI_3D	1S/C19H17N3O/c1-22(17-5-3-2-4-6-17)19(23)16-10-8-13-11-15(18(20)21)9-7-14(13)12-16/h2-12H,1H3,(H3,20,21)
AuxInfo	1/1/N:19,1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,20,21,22,23/E:(3,4)(5,6)(20,21)/F:m/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;;w17;s17;s16s18s19;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s21;/rC:8.4616,2.8894,0;8.4648,1.8894,0;7.5969,3.3917,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;7.5944,1.3866,0;6.7265,2.8889,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.7209,1.8838,0;-.8653,-.5012,0;4.9888,1.8833,0;5.8552,.3835,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.855,1.3835,0;4.9885,2.8833,0;8.8946,3.1396,0;8.8983,1.6402,0;7.5975,3.8917,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.596,.8866,0;6.2942,3.1401,0;.8677,-.9978,0;2.5999,2.0124,0;6.3552,.3837,0;5.3552,.3834,0;5.8554,-.1165,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;
Duplicates	CHEMBL111110_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p0.sdf