CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07874_p7 (7376)

Formula C₁₉H₂₂N₃O₂

MW 324.4

InChIKey LQOCXPOKEPYGTJ-QOFDUAOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

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 2.26

logP 3.0422

PSA 79.41

MR 102.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.16122

PM7_Total_Energy_ev -3773.34291

PM7_Electronic_Energy_ev -30104.41431

PM7_Dipole_Debye 12.07695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.112

PM7_LUMO_Energy_ev -4.447

PM7_COSMO_Area_square_ang 349.79

PM7_COSMO_Volue_cubic_ang 398.38

PM7_Electron_Affinity_ev 4.447

PM7_Ionization_Energy_ev 11.112

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -7.7795

PM7_Electronigativity_ev 7.7795

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 9.080363128282071

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

SMILES c1cc(cc(c1)C2(CC(=O)N(C(=[NH+]2)N)C)C)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=[NH]1)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)/p+1/fC19H22N3O2/h21H,20H2/q+1

InChI_3D 1S/C19H22N3O2/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/h4-11,21H,12,20H2,1-3H3/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:46cCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.8927,-2.4421,0;-.5257,-6.204,0;-1.5471,-3.3805,0;-.8632,-5.2626,0;-1.2473,-1.6714,0;.4638,-6.3805,0;.0828,-2.7854,0;.7685,-4.6725,0;-.5626,-3.5561,0;-.2211,-4.4959,0;-.2562,-1.8392,0;1.116,-5.6156,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;.8674,2.5126,0;2.4406,-6.7316,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;2.1005,-5.7912,0;-2.3853,-2.3564,0;-.8484,-6.5859,0;-1.8681,-3.7638,0;-1.3554,-5.1748,0;-1.4201,-1.2022,0;.6325,-6.8512,0;.5751,-2.8733,0;1.0895,-4.2891,0;-.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;1.9704,-6.9017,0;2.9108,-6.5615,0;2.6107,-7.2018,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1675,-.2506,0;

Duplicates DB07874_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.sdf

Formula	C₁₉H₂₂N₃O₂
MW	324.4
InChIKey	LQOCXPOKEPYGTJ-QOFDUAOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
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	2.26
logP	3.0422
PSA	79.41
MR	102.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.16122
PM7_Total_Energy_ev	-3773.34291
PM7_Electronic_Energy_ev	-30104.41431
PM7_Dipole_Debye	12.07695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.112
PM7_LUMO_Energy_ev	-4.447
PM7_COSMO_Area_square_ang	349.79
PM7_COSMO_Volue_cubic_ang	398.38
PM7_Electron_Affinity_ev	4.447
PM7_Ionization_Energy_ev	11.112
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-7.7795
PM7_Electronigativity_ev	7.7795
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	9.080363128282071
OPENEYE_Name	(6~{S})-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5~{H}-pyrimidin-1-ium-4-one
SMILES	c1cc(cc(c1)C2(CC(=O)N(C(=[NH+]2)N)C)C)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=[NH]1)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)/p+1/fC19H22N3O2/h21H,20H2/q+1
InChI_3D	1S/C19H22N3O2/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/h4-11,21H,12,20H2,1-3H3/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:46cCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.8927,-2.4421,0;-.5257,-6.204,0;-1.5471,-3.3805,0;-.8632,-5.2626,0;-1.2473,-1.6714,0;.4638,-6.3805,0;.0828,-2.7854,0;.7685,-4.6725,0;-.5626,-3.5561,0;-.2211,-4.4959,0;-.2562,-1.8392,0;1.116,-5.6156,0;0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;.8674,2.5126,0;2.4406,-6.7316,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;2.1005,-5.7912,0;-2.3853,-2.3564,0;-.8484,-6.5859,0;-1.8681,-3.7638,0;-1.3554,-5.1748,0;-1.4201,-1.2022,0;.6325,-6.8512,0;.5751,-2.8733,0;1.0895,-4.2891,0;-.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;1.9704,-6.9017,0;2.9108,-6.5615,0;2.6107,-7.2018,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1675,-.2506,0;
Duplicates	DB07874_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07874_p7.sdf