CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110673 (11545)

Formula C₂₀H₁₇N₃O

MW 315.37

InChIKey IPLTVPCEKRQGGM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.3766

PSA 60.17

MR 99.6891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.05678

PM7_Total_Energy_ev -3538.19948

PM7_Electronic_Energy_ev -27087.5672

PM7_Dipole_Debye 5.77428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.736

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 335.82

PM7_COSMO_Volue_cubic_ang 374.17

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 7.736

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 3.3370592366291065

OPENEYE_Name ~{N}4-(3-methoxyacridin-9-yl)benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)OC)Nc4ccc(cc4)N

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N)cccc1

InChI 1/C20H17N3O/c1-24-15-10-11-17-19(12-15)23-18-5-3-2-4-16(18)20(17)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H17N3O/c1-24-15-10-11-17-19(12-15)23-18-5-3-2-4-16(18)20(17)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.9478,-1.0071,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL110673

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.sdf

Formula	C₂₀H₁₇N₃O
MW	315.37
InChIKey	IPLTVPCEKRQGGM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.3766
PSA	60.17
MR	99.6891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.05678
PM7_Total_Energy_ev	-3538.19948
PM7_Electronic_Energy_ev	-27087.5672
PM7_Dipole_Debye	5.77428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.736
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	335.82
PM7_COSMO_Volue_cubic_ang	374.17
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	7.736
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	3.3370592366291065
OPENEYE_Name	~{N}4-(3-methoxyacridin-9-yl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)OC)Nc4ccc(cc4)N
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N)cccc1
InChI	1/C20H17N3O/c1-24-15-10-11-17-19(12-15)23-18-5-3-2-4-16(18)20(17)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N3O/c1-24-15-10-11-17-19(12-15)23-18-5-3-2-4-16(18)20(17)22-14-8-6-13(21)7-9-14/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.9478,-1.0071,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL110673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110673.sdf