CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07874_p0 (7375)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey LQOCXPOKEPYGTJ-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.828

PSA 67.92

MR 101.869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.71869

PM7_Total_Energy_ev -3765.86676

PM7_Electronic_Energy_ev -29886.41652

PM7_Dipole_Debye 3.87107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 341.7

PM7_COSMO_Volue_cubic_ang 395.73

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.3390776930136514

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

SMILES c1cc(cc(c1)C2(CC(=O)N(C(=N2)N)C)C)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C

InChI 1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,22,20,21,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;;;s13;s11s15;s16;;;d14s16;s13s14s18;s14;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;/rC:2.2974,-3.5561,0;6.2408,-2.8704,0;3.2819,-3.3805,0;5.2548,-3.0374,0;1.652,-2.7854,0;6.5882,-1.9271,0;2.9821,-1.6714,0;4.9601,-1.3275,0;3.6275,-2.4421,0;4.6127,-2.2707,0;1.991,-1.8392,0;5.9496,-1.1509,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;-.2562,-1.8392,0;.8674,2.5126,0;7.2807,-.0426,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;6.2953,-.2125,0;2.1266,-4.026,0;6.5602,-3.2551,0;3.6029,-3.7638,0;5.082,-3.5066,0;1.1597,-2.8733,0;7.0812,-1.8436,0;3.1549,-1.2023,0;4.6391,-.9442,0;-.1701,-.4702,0;-.4925,.0864,0;-.6396,-1.5182,0;.1271,-2.1603,0;-.5773,-2.2225,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;7.3657,-.5354,0;7.1958,.4501,0;7.7734,.0423,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB07874_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	LQOCXPOKEPYGTJ-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.828
PSA	67.92
MR	101.869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.71869
PM7_Total_Energy_ev	-3765.86676
PM7_Electronic_Energy_ev	-29886.41652
PM7_Dipole_Debye	3.87107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	341.7
PM7_COSMO_Volue_cubic_ang	395.73
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.3390776930136514
OPENEYE_Name	(6~{S})-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5~{H}-pyrimidin-4-one
SMILES	c1cc(cc(c1)C2(CC(=O)N(C(=N2)N)C)C)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
InChI	1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,22,20,21,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;;;s13;s11s15;s16;;;d14s16;s13s14s18;s14;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;/rC:2.2974,-3.5561,0;6.2408,-2.8704,0;3.2819,-3.3805,0;5.2548,-3.0374,0;1.652,-2.7854,0;6.5882,-1.9271,0;2.9821,-1.6714,0;4.9601,-1.3275,0;3.6275,-2.4421,0;4.6127,-2.2707,0;1.991,-1.8392,0;5.9496,-1.1509,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;-.2562,-1.8392,0;.8674,2.5126,0;7.2807,-.0426,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;6.2953,-.2125,0;2.1266,-4.026,0;6.5602,-3.2551,0;3.6029,-3.7638,0;5.082,-3.5066,0;1.1597,-2.8733,0;7.0812,-1.8436,0;3.1549,-1.2023,0;4.6391,-.9442,0;-.1701,-.4702,0;-.4925,.0864,0;-.6396,-1.5182,0;.1271,-2.1603,0;-.5773,-2.2225,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;7.3657,-.5354,0;7.1958,.4501,0;7.7734,.0423,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB07874_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p0.sdf