CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110676_p7_t0 (11551)

Formula C₂₁H₂₀N₃O

MW 330.41

InChIKey OVIABDZPGHSRTO-YVPCEFPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 5.2481

PSA 74.89

MR 104.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.75848

PM7_Total_Energy_ev -3696.64791

PM7_Electronic_Energy_ev -30136.59472

PM7_Dipole_Debye 2.54256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -4.431

PM7_COSMO_Area_square_ang 351.79

PM7_COSMO_Volue_cubic_ang 399.16

PM7_Electron_Affinity_ev 4.431

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 6.79

PM7_Global_Hardness_ev 3.395

PM7_Global_Softness_ev 0.29455081001472755

PM7_Chemical_Potential_ev -7.826

PM7_Electronigativity_ev 7.826

PM7_Back_Donation_Energy_ev -0.84875

PM7_Electrophilicity_ev 9.020070103092783

OPENEYE_Name (~{Z})-(4-amino-2-methoxy-phenyl)-(4-methyl-10~{H}-acridin-9-ylidene)ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC)N)c4cccc(c4[nH]2)C

Canonical_SMILES COc1cc(N)ccc1/[NH]=c1/c2ccccc2[nH]c2c1cccc2C

InChI 1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/p+1/fC21H20N3O/h23-24H/q+1

InChI_3D 1S/C21H20N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12,23-24H,22H2,1-2H3/b24-21-

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,8,9,7,10,13,17,11,12,15,14,18,16,19,24,23,22,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;d4;s5;d6;s7;d8s11;d12s13;s9d10;s10d14;s11s12;s13;;s14w19;s15s16;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;s24;s22;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;4.9801,2.6329,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;4.3412,-2.5068,0;3.2385,5.6411,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7149,4.6337,0;3.2382,4.6411,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.9807,2.1329,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;2.6033,-2.0046,0;6.7158,5.1337,0;7.1475,4.383,0;2.1628,2.5055,0;

Duplicates CHEMBL110676_p7_t0;CHEMBL1204322_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.sdf

Formula	C₂₁H₂₀N₃O
MW	330.41
InChIKey	OVIABDZPGHSRTO-YVPCEFPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	5.2481
PSA	74.89
MR	104.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.75848
PM7_Total_Energy_ev	-3696.64791
PM7_Electronic_Energy_ev	-30136.59472
PM7_Dipole_Debye	2.54256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-4.431
PM7_COSMO_Area_square_ang	351.79
PM7_COSMO_Volue_cubic_ang	399.16
PM7_Electron_Affinity_ev	4.431
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	6.79
PM7_Global_Hardness_ev	3.395
PM7_Global_Softness_ev	0.29455081001472755
PM7_Chemical_Potential_ev	-7.826
PM7_Electronigativity_ev	7.826
PM7_Back_Donation_Energy_ev	-0.84875
PM7_Electrophilicity_ev	9.020070103092783
OPENEYE_Name	(~{Z})-(4-amino-2-methoxy-phenyl)-(4-methyl-10~{H}-acridin-9-ylidene)ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC)N)c4cccc(c4[nH]2)C
Canonical_SMILES	COc1cc(N)ccc1/[NH]=c1/c2ccccc2[nH]c2c1cccc2C
InChI	1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/p+1/fC21H20N3O/h23-24H/q+1
InChI_3D	1S/C21H20N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12,23-24H,22H2,1-2H3/b24-21-
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,8,9,7,10,13,17,11,12,15,14,18,16,19,24,23,22,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;d4;s5;d6;s7;d8s11;d12s13;s9d10;s10d14;s11s12;s13;;s14w19;s15s16;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;s24;s22;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;4.9801,2.6329,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;4.3412,-2.5068,0;3.2385,5.6411,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7149,4.6337,0;3.2382,4.6411,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.9807,2.1329,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;2.6033,-2.0046,0;6.7158,5.1337,0;7.1475,4.383,0;2.1628,2.5055,0;
Duplicates	CHEMBL110676_p7_t0;CHEMBL1204322_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p7_t0.sdf