CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01475_p7 (1670)

Formula C₂₂H₂₈NO₃

MW 354.47

InChIKey LQGIXNQCOXNCRP-GVWIYCPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.4102

PSA 39.97

MR 107.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.18391

PM7_Total_Energy_ev -4145.28428

PM7_Electronic_Energy_ev -36111.68669

PM7_Dipole_Debye 9.48556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.984

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 380.02

PM7_COSMO_Volue_cubic_ang 455.95

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.984

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -7.8475

PM7_Electronigativity_ev 7.8475

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 7.443884473588783

OPENEYE_Name ethyl 4-morpholin-4-ium-4-yl-2,2-diphenyl-butanoate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCC)CC[NH+]3CCOCC3

Canonical_SMILES CCOC(=O)C(c1ccccc1)(c1ccccc1)CC[NH+]1CCOCC1

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/p+1/fC22H28NO3/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.1581,-.9581,0;.3922,-5.7868,0;6.3337,-1.9426,0;5.2198,-.6125,0;.2166,-4.8023,0;1.3306,-6.1325,0;5.5631,-2.588,0;4.4491,-1.2579,0;.9873,-4.157,0;2.1012,-5.4871,0;4.6168,-2.2489,0;1.9335,-4.4961,0;3.9172,-4.1392,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.8584,-6.6119,0;2.6331,-2.6058,0;1.9911,-1.8392,0;4.2163,-5.8452,0;3.2752,-3.3725,0;.8675,-.4975,0;4.9022,-3.9665,0;.8675,1.5129,0;3.5743,-5.0785,0;6.5415,-.6371,0;.0089,-6.1079,0;6.8036,-2.1134,0;5.1341,-.1199,0;-.2533,-4.6316,0;1.4162,-6.6251,0;5.6509,-3.0803,0;3.9799,-1.085,0;.8995,-3.6647,0;2.5704,-5.66,0;-.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;4.4751,-6.9329,0;5.2417,-6.2908,0;5.1794,-6.9952,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.5997,-5.5242,0;3.833,-6.1662,0;.5465,-.8808,0;

Duplicates DB01475_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.sdf

Formula	C₂₂H₂₈NO₃
MW	354.47
InChIKey	LQGIXNQCOXNCRP-GVWIYCPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.4102
PSA	39.97
MR	107.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.18391
PM7_Total_Energy_ev	-4145.28428
PM7_Electronic_Energy_ev	-36111.68669
PM7_Dipole_Debye	9.48556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.984
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	380.02
PM7_COSMO_Volue_cubic_ang	455.95
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.984
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-7.8475
PM7_Electronigativity_ev	7.8475
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	7.443884473588783
OPENEYE_Name	ethyl 4-morpholin-4-ium-4-yl-2,2-diphenyl-butanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC)CC[NH+]3CCOCC3
Canonical_SMILES	CCOC(=O)C(c1ccccc1)(c1ccccc1)CC[NH+]1CCOCC1
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/p+1/fC22H28NO3/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.1581,-.9581,0;.3922,-5.7868,0;6.3337,-1.9426,0;5.2198,-.6125,0;.2166,-4.8023,0;1.3306,-6.1325,0;5.5631,-2.588,0;4.4491,-1.2579,0;.9873,-4.157,0;2.1012,-5.4871,0;4.6168,-2.2489,0;1.9335,-4.4961,0;3.9172,-4.1392,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.8584,-6.6119,0;2.6331,-2.6058,0;1.9911,-1.8392,0;4.2163,-5.8452,0;3.2752,-3.3725,0;.8675,-.4975,0;4.9022,-3.9665,0;.8675,1.5129,0;3.5743,-5.0785,0;6.5415,-.6371,0;.0089,-6.1079,0;6.8036,-2.1134,0;5.1341,-.1199,0;-.2533,-4.6316,0;1.4162,-6.6251,0;5.6509,-3.0803,0;3.9799,-1.085,0;.8995,-3.6647,0;2.5704,-5.66,0;-.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;4.4751,-6.9329,0;5.2417,-6.2908,0;5.1794,-6.9952,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.5997,-5.5242,0;3.833,-6.1662,0;.5465,-.8808,0;
Duplicates	DB01475_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01475_p7.sdf