CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01475_p0 (1669)

Formula C₂₂H₂₇NO₃

MW 353.46

InChIKey LQGIXNQCOXNCRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.196

PSA 38.77

MR 106.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.31832

PM7_Total_Energy_ev -4137.80671

PM7_Electronic_Energy_ev -35610.79293

PM7_Dipole_Debye 2.10755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 378.34

PM7_COSMO_Volue_cubic_ang 451.48

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.1746661726876186

OPENEYE_Name ethyl 4-morpholino-2,2-diphenyl-butanoate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCC)CCN3CCOCC3

Canonical_SMILES CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1

InChI 1/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

InChI_3D 1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,19,20,14,15,16,17,11,12,13,22,23,24,25,26/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s19;s18;s11s12s13s19;s14s15s20;d13;s16s17;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.6279,-3.4975,0;-2.8929,-3.4975,0;4.1304,-4.365,0;4.1304,-2.63,0;-2.3954,-2.63,0;-2.3954,-4.365,0;3.1252,-4.365,0;3.1252,-2.63,0;-1.3902,-2.63,0;-1.3902,-4.365,0;2.6175,-3.4975,0;-.8825,-3.4975,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-6.9975,0;.8675,-2.4975,0;.8675,-1.4975,0;1.7335,-5.9975,0;.8675,-3.4975,0;.8675,-.4975,0;.0015,-4.9975,0;.8675,1.5129,0;1.7335,-4.9975,0;5.1279,-3.4975,0;-3.3929,-3.4975,0;4.381,-4.7976,0;4.381,-2.1973,0;-2.646,-2.1974,0;-2.646,-4.7977,0;2.8765,-4.7987,0;2.8765,-2.1963,0;-1.1415,-2.1963,0;-1.1415,-4.7987,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.2335,-6.9975,0;1.7335,-7.4975,0;1.2335,-6.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.2335,-5.9975,0;2.2335,-5.9975,0;

Duplicates DB01475_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.sdf

Formula	C₂₂H₂₇NO₃
MW	353.46
InChIKey	LQGIXNQCOXNCRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.196
PSA	38.77
MR	106.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.31832
PM7_Total_Energy_ev	-4137.80671
PM7_Electronic_Energy_ev	-35610.79293
PM7_Dipole_Debye	2.10755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	378.34
PM7_COSMO_Volue_cubic_ang	451.48
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.1746661726876186
OPENEYE_Name	ethyl 4-morpholino-2,2-diphenyl-butanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC)CCN3CCOCC3
Canonical_SMILES	CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1
InChI	1/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
InChI_3D	1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,19,20,14,15,16,17,11,12,13,22,23,24,25,26/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s19;s18;s11s12s13s19;s14s15s20;d13;s16s17;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.6279,-3.4975,0;-2.8929,-3.4975,0;4.1304,-4.365,0;4.1304,-2.63,0;-2.3954,-2.63,0;-2.3954,-4.365,0;3.1252,-4.365,0;3.1252,-2.63,0;-1.3902,-2.63,0;-1.3902,-4.365,0;2.6175,-3.4975,0;-.8825,-3.4975,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-6.9975,0;.8675,-2.4975,0;.8675,-1.4975,0;1.7335,-5.9975,0;.8675,-3.4975,0;.8675,-.4975,0;.0015,-4.9975,0;.8675,1.5129,0;1.7335,-4.9975,0;5.1279,-3.4975,0;-3.3929,-3.4975,0;4.381,-4.7976,0;4.381,-2.1973,0;-2.646,-2.1974,0;-2.646,-4.7977,0;2.8765,-4.7987,0;2.8765,-2.1963,0;-1.1415,-2.1963,0;-1.1415,-4.7987,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.2335,-6.9975,0;1.7335,-7.4975,0;1.2335,-6.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.2335,-5.9975,0;2.2335,-5.9975,0;
Duplicates	DB01475_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p0.sdf