CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07144 (6524)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey XZXVRKHUCSXVBM-NBNNRKRINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

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 4.89

logP 5.5594

PSA 87.05

MR 119.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.61852

PM7_Total_Energy_ev -4338.15117

PM7_Electronic_Energy_ev -37792.03128

PM7_Dipole_Debye 2.66623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 420.21

PM7_COSMO_Volue_cubic_ang 496.65

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 2.186002865657955

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

SMILES C(#CC(c1cc(cc(c1)OC)c2c(cccc2C)C)C)c3c(nc(nc3N)N)C

Canonical_SMILES COc1cc(cc(c1)c1c(C)cccc1C)[C@H](C#Cc1c(C)nc(nc1N)N)C

InChI 1/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/f/h25-26H2

InChI_3D 1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

AuxInfo 1/1/N:22,19,20,21,23,3,4,5,2,1,6,8,7,24,12,13,16,14,10,15,9,11,17,18,27,28,25,26,29/E:(2,3)(7,8)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s1;d6s7;s10;s4d11;d5s11;s6d8;d7s8;d9;s9;;s12;s13;s16;;;s2s14s22;s16d18;d17s18;s17;s18;s15s23;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-3.6092,-6.6997,0;-4.1028,-5.83,0;-2.604,-6.7042,0;-2.5924,-3.2364,0;-1.0897,-4.104,0;-1.0896,-2.369,0;;-2.0949,-4.1039,0;-2.5962,-4.9692,0;-3.6014,-4.9647,0;-2.0924,-5.839,0;-2.0948,-2.3689,0;-.582,-3.2365,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.0988,-4.0972,0;-.3424,-5.8468,0;-.8675,1.5026,0;-3.0972,-.6383,0;.918,-4.1027,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;.418,-3.2366,0;-3.8617,-7.1312,0;-4.6028,-5.8277,0;-2.3572,-7.139,0;-3.0924,-3.2364,0;-.841,-4.5378,0;-.8409,-1.9353,0;-4.5326,-4.3459,0;-3.665,-3.8485,0;-4.3475,-3.6634,0;-.3447,-6.3468,0;-.3402,-5.3468,0;.1576,-5.849,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;.4849,-4.3526,0;1.351,-3.8527,0;1.1679,-4.5357,0;-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 DB07144

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	XZXVRKHUCSXVBM-NBNNRKRINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
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	4.89
logP	5.5594
PSA	87.05
MR	119.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.61852
PM7_Total_Energy_ev	-4338.15117
PM7_Electronic_Energy_ev	-37792.03128
PM7_Dipole_Debye	2.66623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	420.21
PM7_COSMO_Volue_cubic_ang	496.65
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	2.186002865657955
OPENEYE_Name	5-[(3~{R})-3-[3-(2,6-dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
SMILES	C(#CC(c1cc(cc(c1)OC)c2c(cccc2C)C)C)c3c(nc(nc3N)N)C
Canonical_SMILES	COc1cc(cc(c1)c1c(C)cccc1C)[C@H](C#Cc1c(C)nc(nc1N)N)C
InChI	1/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/f/h25-26H2
InChI_3D	1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
AuxInfo	1/1/N:22,19,20,21,23,3,4,5,2,1,6,8,7,24,12,13,16,14,10,15,9,11,17,18,27,28,25,26,29/E:(2,3)(7,8)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s1;d6s7;s10;s4d11;d5s11;s6d8;d7s8;d9;s9;;s12;s13;s16;;;s2s14s22;s16d18;d17s18;s17;s18;s15s23;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-3.6092,-6.6997,0;-4.1028,-5.83,0;-2.604,-6.7042,0;-2.5924,-3.2364,0;-1.0897,-4.104,0;-1.0896,-2.369,0;;-2.0949,-4.1039,0;-2.5962,-4.9692,0;-3.6014,-4.9647,0;-2.0924,-5.839,0;-2.0948,-2.3689,0;-.582,-3.2365,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.0988,-4.0972,0;-.3424,-5.8468,0;-.8675,1.5026,0;-3.0972,-.6383,0;.918,-4.1027,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;.418,-3.2366,0;-3.8617,-7.1312,0;-4.6028,-5.8277,0;-2.3572,-7.139,0;-3.0924,-3.2364,0;-.841,-4.5378,0;-.8409,-1.9353,0;-4.5326,-4.3459,0;-3.665,-3.8485,0;-4.3475,-3.6634,0;-.3447,-6.3468,0;-.3402,-5.3468,0;.1576,-5.849,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;.4849,-4.3526,0;1.351,-3.8527,0;1.1679,-4.5357,0;-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	DB07144
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07144.sdf