CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14835_p0 (12055)

Formula C₂₁H₃₁N₃O₃

MW 373.49

InChIKey LNXDUSQEXVQFGP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.3018

PSA 54.04

MR 113.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.55183

PM7_Total_Energy_ev -4441.08605

PM7_Electronic_Energy_ev -36082.67987

PM7_Dipole_Debye 2.26733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 414.9

PM7_COSMO_Volue_cubic_ang 464.43

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.110751898659072

OPENEYE_Name ~{N}-[4-[(1-cyclobutyl-4-piperidyl)oxy]phenyl]-2-morpholino-acetamide

SMILES c1cc(ccc1NC(=O)CN2CCOCC2)OC3CCN(CC3)C4CCC4

Canonical_SMILES O=C(Nc1ccc(cc1)O[C@@H]1CCN(CC1)C1CCC1)CN1CCOCC1

InChI 1/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,12,13,14,15,16,17,18,21,5,19,6,20,7,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;;s11;s12;;;s15;s16;s9s10;s11s12;s7;s13s14s19;s15s16s21;s5s7;d7;s17s18;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s24;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.0912,-4.1695,0;.7807,-2.281,0;.3903,-5.8755,0;-1,4.7604,0;-1,3.7604,0;0,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3488,-8.5191,0;-1.281,-7.9241,0;.0041,-9.4633,0;-1.6257,-8.8684,0;0,3.7604,0;;.0474,-6.8149,0;0,2.0104,0;-.2955,-7.7543,0;-.2517,-5.1089,0;1.3753,-5.7029,0;-.9849,-9.6428,0;1.1236,-1.3417,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1,5.2604,0;-1.5,4.7604,0;-1.5,3.7604,0;-1,3.2604,0;.5,4.7604,0;0,5.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6698,-8.1358,0;.7818,-8.7691,0;-1.7733,-7.8363,0;-1.2796,-7.4241,0;.4966,-9.5497,0;.0055,-9.9633,0;-1.949,-9.2498,0;-2.058,-8.6171,0;.5,3.7604,0;-.321,-.3833,0;.5171,-6.9864,0;-.4223,-6.6434,0;-.7442,-5.1952,0;

Duplicates DB14835_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.sdf

Formula	C₂₁H₃₁N₃O₃
MW	373.49
InChIKey	LNXDUSQEXVQFGP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.3018
PSA	54.04
MR	113.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.55183
PM7_Total_Energy_ev	-4441.08605
PM7_Electronic_Energy_ev	-36082.67987
PM7_Dipole_Debye	2.26733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	414.9
PM7_COSMO_Volue_cubic_ang	464.43
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.110751898659072
OPENEYE_Name	~{N}-[4-[(1-cyclobutyl-4-piperidyl)oxy]phenyl]-2-morpholino-acetamide
SMILES	c1cc(ccc1NC(=O)CN2CCOCC2)OC3CCN(CC3)C4CCC4
Canonical_SMILES	O=C(Nc1ccc(cc1)O[C@@H]1CCN(CC1)C1CCC1)CN1CCOCC1
InChI	1/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,12,13,14,15,16,17,18,21,5,19,6,20,7,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;;s11;s12;;;s15;s16;s9s10;s11s12;s7;s13s14s19;s15s16s21;s5s7;d7;s17s18;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s24;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.0912,-4.1695,0;.7807,-2.281,0;.3903,-5.8755,0;-1,4.7604,0;-1,3.7604,0;0,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3488,-8.5191,0;-1.281,-7.9241,0;.0041,-9.4633,0;-1.6257,-8.8684,0;0,3.7604,0;;.0474,-6.8149,0;0,2.0104,0;-.2955,-7.7543,0;-.2517,-5.1089,0;1.3753,-5.7029,0;-.9849,-9.6428,0;1.1236,-1.3417,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1,5.2604,0;-1.5,4.7604,0;-1.5,3.7604,0;-1,3.2604,0;.5,4.7604,0;0,5.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6698,-8.1358,0;.7818,-8.7691,0;-1.7733,-7.8363,0;-1.2796,-7.4241,0;.4966,-9.5497,0;.0055,-9.9633,0;-1.949,-9.2498,0;-2.058,-8.6171,0;.5,3.7604,0;-.321,-.3833,0;.5171,-6.9864,0;-.4223,-6.6434,0;-.7442,-5.1952,0;
Duplicates	DB14835_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p0.sdf