CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08099 (7647)

Formula C₂₅H₃₁N₅O

MW 417.55

InChIKey UOYVKYJWAXJTTE-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.6282

PSA 90.29

MR 130.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.21787

PM7_Total_Energy_ev -4715.42926

PM7_Electronic_Energy_ev -44734.10946

PM7_Dipole_Debye 4.27318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.816

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 436.46

PM7_COSMO_Volue_cubic_ang 533.11

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 7.816

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -3.8485

PM7_Electronigativity_ev 3.8485

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 1.8665346250787649

OPENEYE_Name 6-ethyl-5-[(2~{S})-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2~{H}-quinolin-7-yl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)C2CCc3ccc(cc3N2CCCOC)c4c(nc(nc4N)N)CC

Canonical_SMILES COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N

InChI 1/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/f/h26-27H2

InChI_3D 1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,23,5,6,7,4,17,18,24,25,8,11,12,9,14,19,13,10,15,16,29,30,26,27,28,31/E:(5,6)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s9;d5s6;s7;s8d12;d10;s10;;s12;s17;s11s18;;;s14s20;;s23;s23;s14d16;d15s16;s13s19s24;s15;s16;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;/rC:7.1848,.33,0;6.5404,-.4347,0;6.8502,1.2724,0;;5.5513,-.2553,0;5.8611,1.4519,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.5181,1.8794,0;5.2067,.6889,0;1.7371,0,0;1.7414,1.0089,0;-2.3878,1.3755,0;-1.5225,2.8794,0;-3.2575,2.8765,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.3788,-.6245,0;2.6271,6.5125,0;-2.3833,.3755,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-3.2618,1.8715,0;-2.3879,3.3804,0;2.6125,1.5125,0;-.6572,3.3808,0;-4.1229,3.3776,0;2.6242,5.5125,0;7.6767,.2407,0;6.7097,-.9052,0;7.174,1.6533,0;-.4326,-.2506,0;5.2292,-.6376,0;5.6938,1.923,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;-1.8788,-.6223,0;-2.8788,-.6267,0;-2.3766,-1.1245,0;3.1271,6.511,0;2.1271,6.5139,0;2.6285,7.0125,0;-1.8833,.3777,0;-2.8833,.3733,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;-.658,3.8808,0;-.2238,3.1314,0;-4.1223,3.8776,0;-4.5563,3.1282,0;

Duplicates DB08099

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.sdf

Formula	C₂₅H₃₁N₅O
MW	417.55
InChIKey	UOYVKYJWAXJTTE-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.6282
PSA	90.29
MR	130.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.21787
PM7_Total_Energy_ev	-4715.42926
PM7_Electronic_Energy_ev	-44734.10946
PM7_Dipole_Debye	4.27318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.816
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	436.46
PM7_COSMO_Volue_cubic_ang	533.11
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	7.816
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-3.8485
PM7_Electronigativity_ev	3.8485
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	1.8665346250787649
OPENEYE_Name	6-ethyl-5-[(2~{S})-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2~{H}-quinolin-7-yl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)C2CCc3ccc(cc3N2CCCOC)c4c(nc(nc4N)N)CC
Canonical_SMILES	COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N
InChI	1/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/f/h26-27H2
InChI_3D	1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,23,5,6,7,4,17,18,24,25,8,11,12,9,14,19,13,10,15,16,29,30,26,27,28,31/E:(5,6)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s9;d5s6;s7;s8d12;d10;s10;;s12;s17;s11s18;;;s14s20;;s23;s23;s14d16;d15s16;s13s19s24;s15;s16;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;/rC:7.1848,.33,0;6.5404,-.4347,0;6.8502,1.2724,0;;5.5513,-.2553,0;5.8611,1.4519,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.5181,1.8794,0;5.2067,.6889,0;1.7371,0,0;1.7414,1.0089,0;-2.3878,1.3755,0;-1.5225,2.8794,0;-3.2575,2.8765,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.3788,-.6245,0;2.6271,6.5125,0;-2.3833,.3755,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-3.2618,1.8715,0;-2.3879,3.3804,0;2.6125,1.5125,0;-.6572,3.3808,0;-4.1229,3.3776,0;2.6242,5.5125,0;7.6767,.2407,0;6.7097,-.9052,0;7.174,1.6533,0;-.4326,-.2506,0;5.2292,-.6376,0;5.6938,1.923,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;-1.8788,-.6223,0;-2.8788,-.6267,0;-2.3766,-1.1245,0;3.1271,6.511,0;2.1271,6.5139,0;2.6285,7.0125,0;-1.8833,.3777,0;-2.8833,.3733,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;-.658,3.8808,0;-.2238,3.1314,0;-4.1223,3.8776,0;-4.5563,3.1282,0;
Duplicates	DB08099
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08099.sdf