CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00383_s0_p7 (378)

Formula C₂₀H₂₉N₂O₃

MW 345.46

InChIKey DUDKAZCAISNGQN-HORWBBSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.3194

PSA 73.62

MR 106.785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.31216

PM7_Total_Energy_ev -4100.39849

PM7_Electronic_Energy_ev -35934.62152

PM7_Dipole_Debye 16.38213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.188

PM7_LUMO_Energy_ev -4.396

PM7_COSMO_Area_square_ang 356.26

PM7_COSMO_Volue_cubic_ang 437.07

PM7_Electron_Affinity_ev 4.396

PM7_Ionization_Energy_ev 12.188

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -8.292

PM7_Electronigativity_ev 8.292

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 8.824084188911705

OPENEYE_Name (1-methyl-5,6-dihydro-4~{H}-pyrimidin-3-ium-2-yl)methyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCC2=[NH+]CCCN2C)(C3CCCCC3)O

Canonical_SMILES CN1CCC[NH]=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/p+1/fC20H29N2O3/h21H/q+1

InChI_3D 1S/C20H29N2O3/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/h2,4-5,9-10,17,21,24H,3,6-8,11-15H2,1H3/t20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;;0,1.0051,0;.8674,-.4976,0;3.4695,5.0156,0;2.6001,-.5012,0;2.6023,1.5026,0;4.3401,3.4976,0;.8674,1.5126,0;1.7348,0,0;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;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;3.0843,4.6969,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;2.851,1.0689,0;5.6398,3.7438,0;.8674,2.0126,0;

Duplicates DB00383_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.sdf

Formula	C₂₀H₂₉N₂O₃
MW	345.46
InChIKey	DUDKAZCAISNGQN-HORWBBSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.3194
PSA	73.62
MR	106.785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.31216
PM7_Total_Energy_ev	-4100.39849
PM7_Electronic_Energy_ev	-35934.62152
PM7_Dipole_Debye	16.38213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.188
PM7_LUMO_Energy_ev	-4.396
PM7_COSMO_Area_square_ang	356.26
PM7_COSMO_Volue_cubic_ang	437.07
PM7_Electron_Affinity_ev	4.396
PM7_Ionization_Energy_ev	12.188
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-8.292
PM7_Electronigativity_ev	8.292
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	8.824084188911705
OPENEYE_Name	(1-methyl-5,6-dihydro-4~{H}-pyrimidin-3-ium-2-yl)methyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCC2=[NH+]CCCN2C)(C3CCCCC3)O
Canonical_SMILES	CN1CCC[NH]=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/p+1/fC20H29N2O3/h21H/q+1
InChI_3D	1S/C20H29N2O3/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/h2,4-5,9-10,17,21,24H,3,6-8,11-15H2,1H3/t20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;;0,1.0051,0;.8674,-.4976,0;3.4695,5.0156,0;2.6001,-.5012,0;2.6023,1.5026,0;4.3401,3.4976,0;.8674,1.5126,0;1.7348,0,0;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;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;3.0843,4.6969,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;2.851,1.0689,0;5.6398,3.7438,0;.8674,2.0126,0;
Duplicates	DB00383_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00383_s0_p7.sdf