CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07889_p0 (7394)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey VCPXSBULBDYRLT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.2176

PSA 87.81

MR 120.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.25251

PM7_Total_Energy_ev -4881.80699

PM7_Electronic_Energy_ev -41966.6745

PM7_Dipole_Debye 4.28061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 445.07

PM7_COSMO_Volue_cubic_ang 506.25

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.736306670209939

OPENEYE_Name (2~{S})-1-(dimethylamino)-3-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

SMILES c1cc(ccc1Nc2nccc(n2)c3c(nc4n3cccc4)C)OCC(CN(C)C)O

Canonical_SMILES CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C

InChI 1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/f/h26H

InChI_3D 1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

AuxInfo 1/1/N:18,19,20,15,16,14,1,2,3,4,5,6,17,21,22,11,7,23,8,9,12,10,13,24,26,28,25,29,27,30,31/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s12;d14;s15;d16;s11;;;;;s21s22;s6d13;d9s13;s11d12;s10s12s17;s7s13;s19s20s21;s23;s8s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s30;/rC:5.6233,1.9396,0;6.9161,3.0968,0;6.2938,1.1906,0;7.5865,2.3478,0;2.3317,3.0092,0;2.6423,3.9651,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;5.7198,-3.3598,0;7.3655,-3.8999,0;7.0103,-2.2046,0;7.6339,-.3043,0;7.3221,-1.2545,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;6.6985,-3.1548,0;8.2723,-1.5663,0;7.9457,.6458,0;5.1338,1.8378,0;7.0713,3.5721,0;6.1365,.716,0;8.0756,2.4518,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6172,-2.8705,0;5.8223,-3.8492,0;5.2304,-3.4624,0;6.9929,-4.2334,0;7.738,-3.5664,0;7.6989,-4.2724,0;6.5352,-2.0487,0;7.4854,-2.3605,0;8.109,-.4602,0;7.1588,-.1484,0;6.847,-1.0986,0;5.4268,4.109,0;8.3748,-2.0557,0;

Duplicates DB07889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	VCPXSBULBDYRLT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.2176
PSA	87.81
MR	120.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.25251
PM7_Total_Energy_ev	-4881.80699
PM7_Electronic_Energy_ev	-41966.6745
PM7_Dipole_Debye	4.28061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	445.07
PM7_COSMO_Volue_cubic_ang	506.25
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.736306670209939
OPENEYE_Name	(2~{S})-1-(dimethylamino)-3-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILES	c1cc(ccc1Nc2nccc(n2)c3c(nc4n3cccc4)C)OCC(CN(C)C)O
Canonical_SMILES	CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C
InChI	1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/f/h26H
InChI_3D	1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
AuxInfo	1/1/N:18,19,20,15,16,14,1,2,3,4,5,6,17,21,22,11,7,23,8,9,12,10,13,24,26,28,25,29,27,30,31/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s12;d14;s15;d16;s11;;;;;s21s22;s6d13;d9s13;s11d12;s10s12s17;s7s13;s19s20s21;s23;s8s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s30;/rC:5.6233,1.9396,0;6.9161,3.0968,0;6.2938,1.1906,0;7.5865,2.3478,0;2.3317,3.0092,0;2.6423,3.9651,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;5.7198,-3.3598,0;7.3655,-3.8999,0;7.0103,-2.2046,0;7.6339,-.3043,0;7.3221,-1.2545,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;6.6985,-3.1548,0;8.2723,-1.5663,0;7.9457,.6458,0;5.1338,1.8378,0;7.0713,3.5721,0;6.1365,.716,0;8.0756,2.4518,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6172,-2.8705,0;5.8223,-3.8492,0;5.2304,-3.4624,0;6.9929,-4.2334,0;7.738,-3.5664,0;7.6989,-4.2724,0;6.5352,-2.0487,0;7.4854,-2.3605,0;8.109,-.4602,0;7.1588,-.1484,0;6.847,-1.0986,0;5.4268,4.109,0;8.3748,-2.0557,0;
Duplicates	DB07889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p0.sdf