CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05611_t0 (5519)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey HSKAZIJJKRAJAV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.2221

PSA 84.76

MR 123.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.53384

PM7_Total_Energy_ev -4881.55763

PM7_Electronic_Energy_ev -40988.2653

PM7_Dipole_Debye 2.9793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 461.52

PM7_COSMO_Volue_cubic_ang 506.4

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.6889363160518447

OPENEYE_Name 6-morpholino-~{N}-[(~{E})-m-tolylmethyleneamino]-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine

SMILES c1ccnc(c1)CCOc2nc(cc(n2)NN=Cc3cccc(c3)C)N4CCOCC4

Canonical_SMILES Cc1cccc(c1)/C=N/Nc1nc(OCCc2ccccn2)nc(c1)N1CCOCC1

InChI 1/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+

AuxInfo 1/1/N:21,1,3,2,5,4,6,22,9,17,18,23,19,20,7,8,16,11,10,12,14,13,15,24,27,26,25,29,28,30,31/E:(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d8;s8;;s10;;;s17;s18;s11;s12;s22;d9s12;s13d15;d14s15;w16;s13s17s18;s14s27;s19s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:;11.2687,2.4947,0;-.8675,.4975,0;10.4005,2.991,0;11.2701,1.4895,0;.8675,.4975,0;9.5351,1.4871,0;6.0723,1.4925,0;-.8675,1.5027,0;9.5337,2.4923,0;10.4033,.9806,0;.8675,1.5027,0;5.2018,.99,0;6.0696,2.4925,0;4.3345,2.4925,0;8.6677,2.9924,0;6.0736,-.505,0;4.3386,-.5099,0;6.0764,-1.5102,0;4.3414,-1.5151,0;10.4047,-.0194,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.3287,1.4875,0;5.205,2.995,0;7.8017,2.4924,0;5.2047,-.01,0;6.9357,2.9925,0;5.2104,-2.0203,0;3.47,2.995,0;0,-.5,0;11.701,2.746,0;-1.3001,.2469,0;10.3998,3.491,0;11.7042,1.2414,0;1.3001,.2469,0;9.1017,1.2378,0;6.5057,1.2431,0;-1.3012,1.7514,0;8.6678,3.4924,0;6.2423,-.0343,0;6.5663,-.59,0;3.8463,-.5976,0;4.1672,-.0402,0;6.5684,-1.421,0;6.2506,-1.9789,0;4.1699,-1.9848,0;3.849,-1.4287,0;10.9047,-.0187,0;9.9047,-.0201,0;10.4054,-.5194,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;6.9357,3.4925,0;

Duplicates DB05611_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	HSKAZIJJKRAJAV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.2221
PSA	84.76
MR	123.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.53384
PM7_Total_Energy_ev	-4881.55763
PM7_Electronic_Energy_ev	-40988.2653
PM7_Dipole_Debye	2.9793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	461.52
PM7_COSMO_Volue_cubic_ang	506.4
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.6889363160518447
OPENEYE_Name	6-morpholino-~{N}-[(~{E})-m-tolylmethyleneamino]-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine
SMILES	c1ccnc(c1)CCOc2nc(cc(n2)NN=Cc3cccc(c3)C)N4CCOCC4
Canonical_SMILES	Cc1cccc(c1)/C=N/Nc1nc(OCCc2ccccn2)nc(c1)N1CCOCC1
InChI	1/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+
AuxInfo	1/1/N:21,1,3,2,5,4,6,22,9,17,18,23,19,20,7,8,16,11,10,12,14,13,15,24,27,26,25,29,28,30,31/E:(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d8;s8;;s10;;;s17;s18;s11;s12;s22;d9s12;s13d15;d14s15;w16;s13s17s18;s14s27;s19s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:;11.2687,2.4947,0;-.8675,.4975,0;10.4005,2.991,0;11.2701,1.4895,0;.8675,.4975,0;9.5351,1.4871,0;6.0723,1.4925,0;-.8675,1.5027,0;9.5337,2.4923,0;10.4033,.9806,0;.8675,1.5027,0;5.2018,.99,0;6.0696,2.4925,0;4.3345,2.4925,0;8.6677,2.9924,0;6.0736,-.505,0;4.3386,-.5099,0;6.0764,-1.5102,0;4.3414,-1.5151,0;10.4047,-.0194,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.3287,1.4875,0;5.205,2.995,0;7.8017,2.4924,0;5.2047,-.01,0;6.9357,2.9925,0;5.2104,-2.0203,0;3.47,2.995,0;0,-.5,0;11.701,2.746,0;-1.3001,.2469,0;10.3998,3.491,0;11.7042,1.2414,0;1.3001,.2469,0;9.1017,1.2378,0;6.5057,1.2431,0;-1.3012,1.7514,0;8.6678,3.4924,0;6.2423,-.0343,0;6.5663,-.59,0;3.8463,-.5976,0;4.1672,-.0402,0;6.5684,-1.421,0;6.2506,-1.9789,0;4.1699,-1.9848,0;3.849,-1.4287,0;10.9047,-.0187,0;9.9047,-.0201,0;10.4054,-.5194,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;6.9357,3.4925,0;
Duplicates	DB05611_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t0.sdf