CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195005_p0 (2537671)

Formula C₂₁H₂₆N₄O₃

MW 382.46

InChIKey KILSMXDSLZBZOK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.3691

PSA 68.74

MR 111.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.83688

PM7_Total_Energy_ev -4558.81056

PM7_Electronic_Energy_ev -38875.72612

PM7_Dipole_Debye 1.21515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 404.27

PM7_COSMO_Volue_cubic_ang 466.26

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.055878116433886

OPENEYE_Name ~{N}',~{N}'-dimethyl-~{N}-[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]ethane-1,2-diamine

SMILES c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCN(C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(NCCN(C)C)c2c(n1)cccc2

InChI 1/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,8,7,9,10,11,12,14,13,24,22,23,25,26,27,28/E:(1,2)(3,4)(12,13)(17,18)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s9d14;d13s14;s13s20;s15s16s21;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8605,-2.4986,0;.0055,-3.9987,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.0055,-2.9987,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;-1.1105,-2.9316,0;-.6104,-2.0656,0;-1.2934,-2.2486,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;3.0367,-1.7489,0;

Duplicates CHEMBL5195005_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.sdf

Formula	C₂₁H₂₆N₄O₃
MW	382.46
InChIKey	KILSMXDSLZBZOK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.3691
PSA	68.74
MR	111.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.83688
PM7_Total_Energy_ev	-4558.81056
PM7_Electronic_Energy_ev	-38875.72612
PM7_Dipole_Debye	1.21515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	404.27
PM7_COSMO_Volue_cubic_ang	466.26
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.055878116433886
OPENEYE_Name	~{N}',~{N}'-dimethyl-~{N}-[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCN(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NCCN(C)C)c2c(n1)cccc2
InChI	1/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,8,7,9,10,11,12,14,13,24,22,23,25,26,27,28/E:(1,2)(3,4)(12,13)(17,18)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s9d14;d13s14;s13s20;s15s16s21;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8605,-2.4986,0;.0055,-3.9987,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.0055,-2.9987,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;-1.1105,-2.9316,0;-.6104,-2.0656,0;-1.2934,-2.2486,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;3.0367,-1.7489,0;
Duplicates	CHEMBL5195005_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p0.sdf