CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111110_s0_p7 (12066)

Formula C₁₉H₁₈N₃O

MW 304.37

InChIKey XULKFTXMBWNOFW-AAFKIGPGNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.4147

PSA 72.35

MR 95.2903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.00339

PM7_Total_Energy_ev -3423.46088

PM7_Electronic_Energy_ev -25193.36791

PM7_Dipole_Debye 26.08578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.554

PM7_LUMO_Energy_ev -4.906

PM7_COSMO_Area_square_ang 334.27

PM7_COSMO_Volue_cubic_ang 370.85

PM7_Electron_Affinity_ev 4.906

PM7_Ionization_Energy_ev 10.554

PM7_Energy_Gap_ev 5.648

PM7_Global_Hardness_ev 2.824

PM7_Global_Softness_ev 0.35410764872521244

PM7_Chemical_Potential_ev -7.73

PM7_Electronigativity_ev 7.73

PM7_Back_Donation_Energy_ev -0.706

PM7_Electrophilicity_ev 10.579479461756375

OPENEYE_Name [amino-[6-[methyl(phenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)N(C(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N)C

Canonical_SMILES O=C(N(c1ccccc1)C)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC19H18N3O/h20-21H2/q+1

InChI_3D 1S/C19H18N3O/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,20-21H2,1H3

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:m/rA:41nCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;;d17;s17;s16s18s19;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s21;s20;/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;-.4305,-1.7506,0;

Duplicates CHEMBL111110_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.sdf

Formula	C₁₉H₁₈N₃O
MW	304.37
InChIKey	XULKFTXMBWNOFW-AAFKIGPGNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.4147
PSA	72.35
MR	95.2903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.00339
PM7_Total_Energy_ev	-3423.46088
PM7_Electronic_Energy_ev	-25193.36791
PM7_Dipole_Debye	26.08578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.554
PM7_LUMO_Energy_ev	-4.906
PM7_COSMO_Area_square_ang	334.27
PM7_COSMO_Volue_cubic_ang	370.85
PM7_Electron_Affinity_ev	4.906
PM7_Ionization_Energy_ev	10.554
PM7_Energy_Gap_ev	5.648
PM7_Global_Hardness_ev	2.824
PM7_Global_Softness_ev	0.35410764872521244
PM7_Chemical_Potential_ev	-7.73
PM7_Electronigativity_ev	7.73
PM7_Back_Donation_Energy_ev	-0.706
PM7_Electrophilicity_ev	10.579479461756375
OPENEYE_Name	[amino-[6-[methyl(phenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)N(C(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N)C
Canonical_SMILES	O=C(N(c1ccccc1)C)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC19H18N3O/h20-21H2/q+1
InChI_3D	1S/C19H18N3O/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,20-21H2,1H3
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:m/rA:41nCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;;d17;s17;s16s18s19;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s21;s21;s20;/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;-.4305,-1.7506,0;
Duplicates	CHEMBL111110_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111110_s0_p7.sdf