CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00383_s0_p0 (377)

Formula C₂₀H₂₈N₂O₃

MW 344.45

InChIKey DUDKAZCAISNGQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.1052

PSA 62.13

MR 105.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.29994

PM7_Total_Energy_ev -4092.83155

PM7_Electronic_Energy_ev -35416.37393

PM7_Dipole_Debye 4.47026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 357.28

PM7_COSMO_Volue_cubic_ang 435.7

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.16763490700154

OPENEYE_Name (1-methyl-5,6-dihydro-4~{H}-pyrimidin-2-yl)methyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCC2=NCCCN2C)(C3CCCCC3)O

Canonical_SMILES CN1CCCN=C1COC(=O)[C@@](c1ccccc1)(C1CCCCC1)O

InChI 1/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

InChI_3D 1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:18,1,9,2,3,10,11,14,4,5,12,13,15,16,19,6,17,7,8,20,21,22,23,24,25/E:(4,5)(6,7)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s14;s14;s12s13;;s7;s6s8s17;d7s15;s7s16s18;d8;s20;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s24;/rC:6.2109,.2356,0;5.2108,.2355,0;6.7159,1.0987,0;4.7108,1.1075,0;6.2158,1.9707,0;5.2107,1.9795,0;1.7348,1.0051,0;3.4726,3.0001,0;3.8282,6.9938,0;4.593,6.3495,0;2.8858,6.6591,0;4.4136,5.3604,0;2.7065,5.67,0;;.8674,-.4976,0;0,1.0051,0;3.4695,5.0156,0;.8674,2.5126,0;2.6023,1.5026,0;4.3401,3.4976,0;1.7348,0,0;.8674,1.5126,0;2.608,3.5026,0;5.2076,3.9951,0;3.4697,2.0001,0;6.4596,-.1982,0;4.9602,-.1971,0;7.2159,1.0965,0;4.2108,1.1075,0;6.4683,2.4022,0;3.5807,7.4282,0;4.2125,7.3137,0;4.8443,6.7818,0;5.0622,6.1766,0;2.3858,6.662,0;2.8024,7.152,0;4.9136,5.359,0;4.5,4.8679,0;2.4527,5.2392,0;2.2378,5.8442,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;3.0843,4.6969,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3535,1.9363,0;2.851,1.0689,0;5.6398,3.7438,0;

Duplicates DB00383_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.sdf

Formula	C₂₀H₂₈N₂O₃
MW	344.45
InChIKey	DUDKAZCAISNGQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.1052
PSA	62.13
MR	105.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.29994
PM7_Total_Energy_ev	-4092.83155
PM7_Electronic_Energy_ev	-35416.37393
PM7_Dipole_Debye	4.47026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	357.28
PM7_COSMO_Volue_cubic_ang	435.7
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.16763490700154
OPENEYE_Name	(1-methyl-5,6-dihydro-4~{H}-pyrimidin-2-yl)methyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCC2=NCCCN2C)(C3CCCCC3)O
Canonical_SMILES	CN1CCCN=C1COC(=O)[C@@](c1ccccc1)(C1CCCCC1)O
InChI	1/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
InChI_3D	1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:18,1,9,2,3,10,11,14,4,5,12,13,15,16,19,6,17,7,8,20,21,22,23,24,25/E:(4,5)(6,7)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s14;s14;s12s13;;s7;s6s8s17;d7s15;s7s16s18;d8;s20;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s24;/rC:6.2109,.2356,0;5.2108,.2355,0;6.7159,1.0987,0;4.7108,1.1075,0;6.2158,1.9707,0;5.2107,1.9795,0;1.7348,1.0051,0;3.4726,3.0001,0;3.8282,6.9938,0;4.593,6.3495,0;2.8858,6.6591,0;4.4136,5.3604,0;2.7065,5.67,0;;.8674,-.4976,0;0,1.0051,0;3.4695,5.0156,0;.8674,2.5126,0;2.6023,1.5026,0;4.3401,3.4976,0;1.7348,0,0;.8674,1.5126,0;2.608,3.5026,0;5.2076,3.9951,0;3.4697,2.0001,0;6.4596,-.1982,0;4.9602,-.1971,0;7.2159,1.0965,0;4.2108,1.1075,0;6.4683,2.4022,0;3.5807,7.4282,0;4.2125,7.3137,0;4.8443,6.7818,0;5.0622,6.1766,0;2.3858,6.662,0;2.8024,7.152,0;4.9136,5.359,0;4.5,4.8679,0;2.4527,5.2392,0;2.2378,5.8442,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;3.0843,4.6969,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3535,1.9363,0;2.851,1.0689,0;5.6398,3.7438,0;
Duplicates	DB00383_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p0.sdf