CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106630_p7_t0 (7008)

Formula C₂₁H₁₈N₃O

MW 328.39

InChIKey RLFRUQNTXPKRHD-NPSBELQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

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 3.51

logP 5.1337

PSA 82.73

MR 103.031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.88645

PM7_Total_Energy_ev -3669.60252

PM7_Electronic_Energy_ev -28768.69697

PM7_Dipole_Debye 7.34727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.886

PM7_LUMO_Energy_ev -4.844

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 393.64

PM7_Electron_Affinity_ev 4.844

PM7_Ionization_Energy_ev 11.886

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -8.365

PM7_Electronigativity_ev 8.365

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 9.936555666003976

OPENEYE_Name (~{Z})-(4-acetylphenyl)-(3-amino-10~{H}-acridin-9-ylidene)ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)C(=O)C)c4ccc(cc4[nH]2)N

Canonical_SMILES Nc1ccc2c(c1)[nH]c1c(/c/2=[NH]/c2ccc(cc2)C(=O)C)cccc1

InChI 1/C21H17N3O/c1-13(25)14-6-9-16(10-7-14)23-21-17-4-2-3-5-19(17)24-20-12-15(22)8-11-18(20)21/h2-12H,22H2,1H3,(H,23,24)/p+1/fC21H18N3O/h23-24H/q+1

InChI_3D 1S/C21H18N3O/c1-13(25)14-6-9-16(10-7-14)23-21-17-4-2-3-5-19(17)24-20-12-15(22)8-11-18(20)21/h2-12,23-24H,22H2,1H3/b23-21-

AuxInfo 1/1/N:21,1,2,3,9,5,6,10,7,8,4,11,20,14,18,15,12,13,16,17,19,24,22,23,25/E:(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;s14;s20;s15w19;s16s17;s18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s24;s24;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;-.6633,2.3782,0;.2002,3.883,0;.2086,1.8779,0;1.072,3.3828,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;-.6631,3.3782,0;1.0807,2.3776,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6012,.5067,0;-1.5304,3.8759,0;-2.3951,3.3736,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;-1.5331,4.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;-1.096,2.1276,0;.1981,4.383,0;.2084,1.3779,0;1.5036,3.6352,0;.8677,-2.0033,0;5.6486,.2525,0;4.3417,-2.0068,0;-2.144,2.9412,0;-2.6463,3.8059,0;-2.8275,3.1224,0;2.6033,-2.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;

Duplicates CHEMBL106630_p7_t0;CHEMBL1204334_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.sdf

Formula	C₂₁H₁₈N₃O
MW	328.39
InChIKey	RLFRUQNTXPKRHD-NPSBELQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
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	3.51
logP	5.1337
PSA	82.73
MR	103.031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.88645
PM7_Total_Energy_ev	-3669.60252
PM7_Electronic_Energy_ev	-28768.69697
PM7_Dipole_Debye	7.34727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.886
PM7_LUMO_Energy_ev	-4.844
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	393.64
PM7_Electron_Affinity_ev	4.844
PM7_Ionization_Energy_ev	11.886
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-8.365
PM7_Electronigativity_ev	8.365
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	9.936555666003976
OPENEYE_Name	(~{Z})-(4-acetylphenyl)-(3-amino-10~{H}-acridin-9-ylidene)ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)C(=O)C)c4ccc(cc4[nH]2)N
Canonical_SMILES	Nc1ccc2c(c1)[nH]c1c(/c/2=[NH]/c2ccc(cc2)C(=O)C)cccc1
InChI	1/C21H17N3O/c1-13(25)14-6-9-16(10-7-14)23-21-17-4-2-3-5-19(17)24-20-12-15(22)8-11-18(20)21/h2-12H,22H2,1H3,(H,23,24)/p+1/fC21H18N3O/h23-24H/q+1
InChI_3D	1S/C21H18N3O/c1-13(25)14-6-9-16(10-7-14)23-21-17-4-2-3-5-19(17)24-20-12-15(22)8-11-18(20)21/h2-12,23-24H,22H2,1H3/b23-21-
AuxInfo	1/1/N:21,1,2,3,9,5,6,10,7,8,4,11,20,14,18,15,12,13,16,17,19,24,22,23,25/E:(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;s14;s20;s15w19;s16s17;s18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s24;s24;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;-.6633,2.3782,0;.2002,3.883,0;.2086,1.8779,0;1.072,3.3828,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;-.6631,3.3782,0;1.0807,2.3776,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6012,.5067,0;-1.5304,3.8759,0;-2.3951,3.3736,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;-1.5331,4.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;-1.096,2.1276,0;.1981,4.383,0;.2084,1.3779,0;1.5036,3.6352,0;.8677,-2.0033,0;5.6486,.2525,0;4.3417,-2.0068,0;-2.144,2.9412,0;-2.6463,3.8059,0;-2.8275,3.1224,0;2.6033,-2.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;
Duplicates	CHEMBL106630_p7_t0;CHEMBL1204334_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106630_p7_t0.sdf