CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198334_p0 (2541253)

Formula C₂₉H₃₈N₆O₂

MW 502.66

InChIKey FOGVZOPDYOPZAB-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 4.1744

PSA 74.78

MR 154.252

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.98652

PM7_Total_Energy_ev -5779.43757

PM7_Electronic_Energy_ev -58304.18115

PM7_Dipole_Debye 3.45135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 520

PM7_COSMO_Volue_cubic_ang 653.93

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 2.4892980407944174

OPENEYE_Name ~{N}4-(1-benzyl-4-piperidyl)-6,7-dimethoxy-~{N}2-[3-[methyl(prop-2-ynyl)amino]propyl]quinazoline-2,4-diamine

SMILES C#CCN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC

Canonical_SMILES C#CCN(CCCNc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)C

InChI 1/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)

AuxInfo 1/1/N:1,22,23,24,2,3,4,5,27,6,7,17,18,28,25,29,19,20,8,9,26,11,21,10,12,13,14,15,16,34,33,30,31,35,32,36,37/E:(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;d6s7;d9s10;s8;s9d13;s10;;;;s17;s18;s17s18;;;;s2;s11;;s27;s27;s12d16;d15s16;s19s20s26;s15s21;s16s28;s22s25s29;s13s23;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:7.805,-3.4907,0;7.8047,-2.4907,0;6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.8044,-1.4907,0;5.1513,-5.2019,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8052,-3.9907,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;8.4198,.4425,0;8.9201,-.4234,0;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;7.3044,-1.4909,0;8.3044,-1.4906,0;4.6816,-5.3734,0;5.621,-5.0305,0;6.3216,.9418,0;5.8219,.0756,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5198334_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.sdf

Formula	C₂₉H₃₈N₆O₂
MW	502.66
InChIKey	FOGVZOPDYOPZAB-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	4.1744
PSA	74.78
MR	154.252
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.98652
PM7_Total_Energy_ev	-5779.43757
PM7_Electronic_Energy_ev	-58304.18115
PM7_Dipole_Debye	3.45135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	520
PM7_COSMO_Volue_cubic_ang	653.93
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	2.4892980407944174
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-6,7-dimethoxy-~{N}2-[3-[methyl(prop-2-ynyl)amino]propyl]quinazoline-2,4-diamine
SMILES	C#CCN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC
Canonical_SMILES	C#CCN(CCCNc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)C
InChI	1/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)
AuxInfo	1/1/N:1,22,23,24,2,3,4,5,27,6,7,17,18,28,25,29,19,20,8,9,26,11,21,10,12,13,14,15,16,34,33,30,31,35,32,36,37/E:(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;d6s7;d9s10;s8;s9d13;s10;;;;s17;s18;s17s18;;;;s2;s11;;s27;s27;s12d16;d15s16;s19s20s26;s15s21;s16s28;s22s25s29;s13s23;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:7.805,-3.4907,0;7.8047,-2.4907,0;6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.8044,-1.4907,0;5.1513,-5.2019,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8052,-3.9907,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;8.4198,.4425,0;8.9201,-.4234,0;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;7.3044,-1.4909,0;8.3044,-1.4906,0;4.6816,-5.3734,0;5.621,-5.0305,0;6.3216,.9418,0;5.8219,.0756,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5198334_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p0.sdf