CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194934_p0 (2537590)

Formula C₂₇H₃₄N₆O₂

MW 474.6

InChIKey OATSDCVSNMRNCF-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.9068

PSA 83.57

MR 144.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.00149

PM7_Total_Energy_ev -5481.09453

PM7_Electronic_Energy_ev -56177.87253

PM7_Dipole_Debye 4.43778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.413

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 460.5

PM7_COSMO_Volue_cubic_ang 598.75

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 7.413

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -4.0845

PM7_Electronigativity_ev 4.0845

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 2.5061048895899054

OPENEYE_Name ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[2-(1-naphthylamino)ethyl]quinazoline-2,4-diamine

SMILES c1ccc2c(c1)cccc2NCCNc3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC

Canonical_SMILES COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OC)NCCCN(C)C

InChI 1/C27H34N6O2/c1-33(2)16-8-13-30-27-31-23-18-25(35-4)24(34-3)17-21(23)26(32-27)29-15-14-28-22-12-7-10-19-9-5-6-11-20(19)22/h5-7,9-12,17-18,28H,8,13-16H2,1-4H3,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C27H34N6O2/c1-33(2)16-8-13-30-27-31-23-18-25(35-4)24(34-3)17-21(23)26(32-27)29-15-14-28-22-12-7-10-19-9-5-6-11-20(19)22/h5-7,9-12,17-18,28H,8,13-16H2,1-4H3,(H2,29,30,31,32)

AuxInfo 1/1/N:19,20,21,22,1,2,3,23,4,6,5,7,24,26,27,25,8,9,10,11,12,14,13,15,16,17,18,30,31,32,28,29,33,34,35/E:(1,2)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8;d9s12;d7s11;s8;s9d15;s12;;;;;;;s23;s23;;s26;s13d18;d17s18;s14s26;s17s27;s18s24;s19s20s25;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:7.8067,-5.5047,0;7.8041,-4.499,0;4.3319,-5.5116,0;6.9401,-6.0048,0;6.9349,-3.9935,0;5.2042,-6.0104,0;4.3306,-4.5059,0;.8679,-.4977,0;.8679,1.5135,0;6.0696,-5.5092,0;6.0683,-4.5035,0;1.7371,0,0;1.7358,1.0056,0;5.2016,-3.9991,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;8.24,-5.7542,0;8.2372,-4.2492,0;3.8996,-5.7627,0;6.9416,-6.5048,0;6.9336,-3.4935,0;5.2056,-6.5104,0;3.897,-4.2569,0;.8677,-.9977,0;.8679,2.0135,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;8.9201,-.4234,0;8.4198,.4425,0;9.1029,.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5194934_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.sdf

Formula	C₂₇H₃₄N₆O₂
MW	474.6
InChIKey	OATSDCVSNMRNCF-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.9068
PSA	83.57
MR	144.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.00149
PM7_Total_Energy_ev	-5481.09453
PM7_Electronic_Energy_ev	-56177.87253
PM7_Dipole_Debye	4.43778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.413
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	460.5
PM7_COSMO_Volue_cubic_ang	598.75
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	7.413
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-4.0845
PM7_Electronigativity_ev	4.0845
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	2.5061048895899054
OPENEYE_Name	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[2-(1-naphthylamino)ethyl]quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)cccc2NCCNc3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC
Canonical_SMILES	COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OC)NCCCN(C)C
InChI	1/C27H34N6O2/c1-33(2)16-8-13-30-27-31-23-18-25(35-4)24(34-3)17-21(23)26(32-27)29-15-14-28-22-12-7-10-19-9-5-6-11-20(19)22/h5-7,9-12,17-18,28H,8,13-16H2,1-4H3,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C27H34N6O2/c1-33(2)16-8-13-30-27-31-23-18-25(35-4)24(34-3)17-21(23)26(32-27)29-15-14-28-22-12-7-10-19-9-5-6-11-20(19)22/h5-7,9-12,17-18,28H,8,13-16H2,1-4H3,(H2,29,30,31,32)
AuxInfo	1/1/N:19,20,21,22,1,2,3,23,4,6,5,7,24,26,27,25,8,9,10,11,12,14,13,15,16,17,18,30,31,32,28,29,33,34,35/E:(1,2)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8;d9s12;d7s11;s8;s9d15;s12;;;;;;;s23;s23;;s26;s13d18;d17s18;s14s26;s17s27;s18s24;s19s20s25;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:7.8067,-5.5047,0;7.8041,-4.499,0;4.3319,-5.5116,0;6.9401,-6.0048,0;6.9349,-3.9935,0;5.2042,-6.0104,0;4.3306,-4.5059,0;.8679,-.4977,0;.8679,1.5135,0;6.0696,-5.5092,0;6.0683,-4.5035,0;1.7371,0,0;1.7358,1.0056,0;5.2016,-3.9991,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;8.24,-5.7542,0;8.2372,-4.2492,0;3.8996,-5.7627,0;6.9416,-6.5048,0;6.9336,-3.4935,0;5.2056,-6.5104,0;3.897,-4.2569,0;.8677,-.9977,0;.8679,2.0135,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;8.9201,-.4234,0;8.4198,.4425,0;9.1029,.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5194934_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194934_p0.sdf