CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107577 (8087)

Formula C₂₀H₁₇N₃O

MW 315.37

InChIKey BENGNCWKMYOLLX-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 73.07226

PM7_Total_Energy_ev -3538.24673

PM7_Electronic_Energy_ev -26995.30682

PM7_Dipole_Debye 2.73981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.04

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 336.44

PM7_COSMO_Volue_cubic_ang 376.23

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.04

PM7_Energy_Gap_ev 6.585

PM7_Global_Hardness_ev 3.2925

PM7_Global_Softness_ev 0.30372057706909644

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -0.823125

PM7_Electrophilicity_ev 3.422742027334852

OPENEYE_Name ~{N}9-(4-methoxyphenyl)acridine-3,9-diamine

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

Canonical_SMILES COc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

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

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

AuxInfo 1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,22,23,21,24/E:(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s14d15;s17;s16s18;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;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;5.2158,-1.0053,0;2.6012,.5067,0;-.6631,3.3782,0;-2.3951,3.3736,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;

Duplicates CHEMBL107577;CHEMBL3277405_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.sdf

Formula	C₂₀H₁₇N₃O
MW	315.37
InChIKey	BENGNCWKMYOLLX-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	73.07226
PM7_Total_Energy_ev	-3538.24673
PM7_Electronic_Energy_ev	-26995.30682
PM7_Dipole_Debye	2.73981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.04
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	336.44
PM7_COSMO_Volue_cubic_ang	376.23
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.04
PM7_Energy_Gap_ev	6.585
PM7_Global_Hardness_ev	3.2925
PM7_Global_Softness_ev	0.30372057706909644
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-0.823125
PM7_Electrophilicity_ev	3.422742027334852
OPENEYE_Name	~{N}9-(4-methoxyphenyl)acridine-3,9-diamine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C20H17N3O/c1-24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-12-13(21)6-11-17(19)20/h2-12H,21H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N3O/c1-24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-12-13(21)6-11-17(19)20/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,22,23,21,24/E:(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s14d15;s17;s16s18;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;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;5.2158,-1.0053,0;2.6012,.5067,0;-.6631,3.3782,0;-2.3951,3.3736,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;
Duplicates	CHEMBL107577;CHEMBL3277405_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107577.sdf