CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07141 (6520)

Formula C₂₃H₂₄N₄O

MW 372.47

InChIKey QVXYJVHNRPNRJL-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.251

PSA 87.05

MR 114.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.67379

PM7_Total_Energy_ev -4188.07486

PM7_Electronic_Energy_ev -34417.37205

PM7_Dipole_Debye 3.28758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 417.42

PM7_COSMO_Volue_cubic_ang 473.04

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.3169596358740194

OPENEYE_Name 5-[(3~{R})-3-[3-methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

SMILES C(#CC(c1cc(cc(c1)OC)c2ccc(cc2)C)C)c3c(nc(nc3N)N)C

Canonical_SMILES COc1cc(cc(c1)c1ccc(cc1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C

InChI 1/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/f/h24-25H2

InChI_3D 1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

AuxInfo 1/1/N:19,21,20,22,5,6,2,3,4,1,7,9,8,13,23,16,11,14,12,15,10,17,18,26,27,24,25,28/E:(5,6)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;s1;s3d4;d7s8s11;s5d6;s7d9;d8s9;d10;s10;;s13;s16;;;s2s14s21;s16d18;d17s18;s17;s18;s15s22;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;s26;s27;s27;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-6.096,-.6489,0;-6.1034,1.0861,0;-7.1012,-.6532,0;-7.1086,1.0817,0;-4.0972,-.6382,0;-4.1021,1.0969,0;-2.5971,.2337,0;;-5.6022,.2207,0;-4.6022,.225,0;-7.6126,.2121,0;-3.0972,-.6383,0;-3.097,1.1057,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-8.6126,.2078,0;-.8675,1.5026,0;-2.0948,-2.3689,0;-3.1019,2.8378,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5994,1.9731,0;-5.8435,-1.0805,0;-5.8546,1.5198,0;-7.348,-1.088,0;-7.3592,1.5144,0;-4.346,-1.0719,0;-4.3546,1.5285,0;-2.0971,.2336,0;-8.6104,-.2922,0;-8.6147,.7078,0;-9.1126,.2057,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.5275,-2.6195,0;-1.8442,-2.8016,0;-1.6621,-2.1183,0;-3.5342,2.5865,0;-2.6696,3.089,0;-3.3531,3.2701,0;-3.0287,-1.7542,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB07141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.sdf

Formula	C₂₃H₂₄N₄O
MW	372.47
InChIKey	QVXYJVHNRPNRJL-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.251
PSA	87.05
MR	114.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.67379
PM7_Total_Energy_ev	-4188.07486
PM7_Electronic_Energy_ev	-34417.37205
PM7_Dipole_Debye	3.28758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	417.42
PM7_COSMO_Volue_cubic_ang	473.04
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.3169596358740194
OPENEYE_Name	5-[(3~{R})-3-[3-methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
SMILES	C(#CC(c1cc(cc(c1)OC)c2ccc(cc2)C)C)c3c(nc(nc3N)N)C
Canonical_SMILES	COc1cc(cc(c1)c1ccc(cc1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
InChI	1/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/f/h24-25H2
InChI_3D	1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
AuxInfo	1/1/N:19,21,20,22,5,6,2,3,4,1,7,9,8,13,23,16,11,14,12,15,10,17,18,26,27,24,25,28/E:(5,6)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;s1;s3d4;d7s8s11;s5d6;s7d9;d8s9;d10;s10;;s13;s16;;;s2s14s21;s16d18;d17s18;s17;s18;s15s22;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;s26;s27;s27;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-6.096,-.6489,0;-6.1034,1.0861,0;-7.1012,-.6532,0;-7.1086,1.0817,0;-4.0972,-.6382,0;-4.1021,1.0969,0;-2.5971,.2337,0;;-5.6022,.2207,0;-4.6022,.225,0;-7.6126,.2121,0;-3.0972,-.6383,0;-3.097,1.1057,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-8.6126,.2078,0;-.8675,1.5026,0;-2.0948,-2.3689,0;-3.1019,2.8378,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5994,1.9731,0;-5.8435,-1.0805,0;-5.8546,1.5198,0;-7.348,-1.088,0;-7.3592,1.5144,0;-4.346,-1.0719,0;-4.3546,1.5285,0;-2.0971,.2336,0;-8.6104,-.2922,0;-8.6147,.7078,0;-9.1126,.2057,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.5275,-2.6195,0;-1.8442,-2.8016,0;-1.6621,-2.1183,0;-3.5342,2.5865,0;-2.6696,3.089,0;-3.3531,3.2701,0;-3.0287,-1.7542,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB07141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07141.sdf