CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07519_p7 (6976)

Formula C₂₁H₂₆N₃O₂

MW 352.46

InChIKey VDFBMQAUECXNKR-WNTUNMIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.5183

PSA 79.41

MR 112.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.77447

PM7_Total_Energy_ev -4073.39174

PM7_Electronic_Energy_ev -33696.71098

PM7_Dipole_Debye 16.44934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.751

PM7_LUMO_Energy_ev -4.544

PM7_COSMO_Area_square_ang 390.24

PM7_COSMO_Volue_cubic_ang 444.93

PM7_Electron_Affinity_ev 4.544

PM7_Ionization_Energy_ev 10.751

PM7_Energy_Gap_ev 6.207

PM7_Global_Hardness_ev 3.1035

PM7_Global_Softness_ev 0.3222168519413565

PM7_Chemical_Potential_ev -7.6475

PM7_Electronigativity_ev 7.6475

PM7_Back_Donation_Energy_ev -0.775875

PM7_Electrophilicity_ev 9.422306468503303

OPENEYE_Name (6~{R})-2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5~{H}-pyrimidin-1-ium-4-one

SMILES c1cc(cc(c1)CCC2(CC(=O)N(C(=[NH+]2)N)C)C)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=[NH]1)N)C

InChI 1/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/p+1/fC21H26N3O2/h23H,22H2/q+1

InChI_3D 1S/C21H26N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13,23H,10-11,14,22H2,1-3H3/t21-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,5,3,4,6,20,21,7,8,15,11,9,10,12,13,14,16,24,22,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;;;s13;s15;s16;;;s11;s16s20;d14s16;s13s14s18;s14;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s22;/rC:-3.1769,-3.9753,0;.081,-7.8481,0;-2.8312,-4.9137,0;-.2646,-6.9097,0;-2.5314,-3.2047,0;-.5644,-8.6188,0;-1.2013,-4.3187,0;-1.8945,-7.5047,0;-1.8468,-5.0893,0;-1.2491,-6.7341,0;-1.5404,-3.3725,0;-1.5554,-8.451,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;.8674,2.5126,0;-3.1825,-9.0449,0;-.8983,-2.6059,0;-.2562,-1.8392,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;-2.1975,-9.2176,0;-3.6695,-3.8897,0;.5736,-7.9338,0;-3.1523,-5.2971,0;.0564,-6.5264,0;-2.7043,-2.7355,0;-.3916,-9.0879,0;-.7091,-4.4065,0;-2.3867,-7.4169,0;-.1701,-.4702,0;-.4925,.0864,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-3.0961,-8.5524,0;-3.2689,-9.5373,0;-3.675,-8.9585,0;-1.2816,-2.2848,0;-.515,-2.9269,0;.1271,-2.1603,0;-.6396,-1.5182,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1675,-.2506,0;

Duplicates DB07519_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.sdf

Formula	C₂₁H₂₆N₃O₂
MW	352.46
InChIKey	VDFBMQAUECXNKR-WNTUNMIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.5183
PSA	79.41
MR	112.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.77447
PM7_Total_Energy_ev	-4073.39174
PM7_Electronic_Energy_ev	-33696.71098
PM7_Dipole_Debye	16.44934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.751
PM7_LUMO_Energy_ev	-4.544
PM7_COSMO_Area_square_ang	390.24
PM7_COSMO_Volue_cubic_ang	444.93
PM7_Electron_Affinity_ev	4.544
PM7_Ionization_Energy_ev	10.751
PM7_Energy_Gap_ev	6.207
PM7_Global_Hardness_ev	3.1035
PM7_Global_Softness_ev	0.3222168519413565
PM7_Chemical_Potential_ev	-7.6475
PM7_Electronigativity_ev	7.6475
PM7_Back_Donation_Energy_ev	-0.775875
PM7_Electrophilicity_ev	9.422306468503303
OPENEYE_Name	(6~{R})-2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5~{H}-pyrimidin-1-ium-4-one
SMILES	c1cc(cc(c1)CCC2(CC(=O)N(C(=[NH+]2)N)C)C)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=[NH]1)N)C
InChI	1/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/p+1/fC21H26N3O2/h23H,22H2/q+1
InChI_3D	1S/C21H26N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13,23H,10-11,14,22H2,1-3H3/t21-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,5,3,4,6,20,21,7,8,15,11,9,10,12,13,14,16,24,22,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;;;s13;s15;s16;;;s11;s16s20;d14s16;s13s14s18;s14;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s22;/rC:-3.1769,-3.9753,0;.081,-7.8481,0;-2.8312,-4.9137,0;-.2646,-6.9097,0;-2.5314,-3.2047,0;-.5644,-8.6188,0;-1.2013,-4.3187,0;-1.8945,-7.5047,0;-1.8468,-5.0893,0;-1.2491,-6.7341,0;-1.5404,-3.3725,0;-1.5554,-8.451,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;.8674,2.5126,0;-3.1825,-9.0449,0;-.8983,-2.6059,0;-.2562,-1.8392,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;-2.1975,-9.2176,0;-3.6695,-3.8897,0;.5736,-7.9338,0;-3.1523,-5.2971,0;.0564,-6.5264,0;-2.7043,-2.7355,0;-.3916,-9.0879,0;-.7091,-4.4065,0;-2.3867,-7.4169,0;-.1701,-.4702,0;-.4925,.0864,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-3.0961,-8.5524,0;-3.2689,-9.5373,0;-3.675,-8.9585,0;-1.2816,-2.2848,0;-.515,-2.9269,0;.1271,-2.1603,0;-.6396,-1.5182,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1675,-.2506,0;
Duplicates	DB07519_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07519_p7.sdf