CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14835_p7 (12056)

Formula C₂₁H₃₃N₃O₃

MW 375.51

InChIKey LNXDUSQEXVQFGP-HWCAEBDANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.7302

PSA 56.44

MR 115.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.68281

PM7_Total_Energy_ev -4454.36557

PM7_Electronic_Energy_ev -36592.09866

PM7_Dipole_Debye 1.58714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.431

PM7_LUMO_Energy_ev -5.588

PM7_COSMO_Area_square_ang 421.25

PM7_COSMO_Volue_cubic_ang 472.19

PM7_Electron_Affinity_ev 5.588

PM7_Ionization_Energy_ev 13.431

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -9.5095

PM7_Electronigativity_ev 9.5095

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 11.530102033660588

OPENEYE_Name ~{N}-[4-(1-cyclobutylpiperidin-1-ium-4-yl)oxyphenyl]-2-morpholin-4-ium-4-yl-acetamide

SMILES c1cc(ccc1NC(=O)C[NH+]2CCOCC2)OC3CC[NH+](CC3)C4CCC4

Canonical_SMILES O=C(Nc1ccc(cc1)O[C@@H]1CC[N@H+](CC1)C1CCC1)C[NH+]1CCOCC1

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)/p+2/fC21H33N3O3/h22-24H/q+2

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)/p+2

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:60nCCCCCCCCCCCCCCCCCCCCCN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;-1.007,4.7578,0;-.3627,3.9931,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5498,-9.4588,0;-1.4173,-7.9563,0;-1.4203,-9.9614,0;-2.2878,-8.4589,0;-1.1275,3.3488,0;;.0474,-6.8149,0;0,2.0104,0;-.5527,-8.4588,0;-.2517,-5.1089,0;1.3753,-5.7029,0;-2.2938,-9.464,0;1.1236,-1.3417,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.3292,5.1402,0;-.6246,5.08,0;.0197,4.3152,0;-.0406,3.6107,0;-2.1542,3.7914,0;-2.094,4.4959,0;-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;-.0576,-9.371,0;-.3783,-9.9285,0;-1.7383,-7.5729,0;-1.0952,-7.5739,0;-1.0982,-10.3438,0;-1.7402,-10.3457,0;-2.7806,-8.5437,0;-2.4579,-7.9887,0;-1.5099,3.0266,0;-.321,-.3833,0;.5171,-6.9864,0;-.4223,-6.6434,0;-.7442,-5.1952,0;.3221,2.3928,0;-.0602,-8.5451,0;

Duplicates DB14835_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.sdf

Formula	C₂₁H₃₃N₃O₃
MW	375.51
InChIKey	LNXDUSQEXVQFGP-HWCAEBDANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.7302
PSA	56.44
MR	115.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.68281
PM7_Total_Energy_ev	-4454.36557
PM7_Electronic_Energy_ev	-36592.09866
PM7_Dipole_Debye	1.58714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.431
PM7_LUMO_Energy_ev	-5.588
PM7_COSMO_Area_square_ang	421.25
PM7_COSMO_Volue_cubic_ang	472.19
PM7_Electron_Affinity_ev	5.588
PM7_Ionization_Energy_ev	13.431
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-9.5095
PM7_Electronigativity_ev	9.5095
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	11.530102033660588
OPENEYE_Name	~{N}-[4-(1-cyclobutylpiperidin-1-ium-4-yl)oxyphenyl]-2-morpholin-4-ium-4-yl-acetamide
SMILES	c1cc(ccc1NC(=O)C[NH+]2CCOCC2)OC3CC[NH+](CC3)C4CCC4
Canonical_SMILES	O=C(Nc1ccc(cc1)O[C@@H]1CC[N@H+](CC1)C1CCC1)C[NH+]1CCOCC1
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)/p+2/fC21H33N3O3/h22-24H/q+2
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)/p+2
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:60nCCCCCCCCCCCCCCCCCCCCCN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;-1.007,4.7578,0;-.3627,3.9931,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5498,-9.4588,0;-1.4173,-7.9563,0;-1.4203,-9.9614,0;-2.2878,-8.4589,0;-1.1275,3.3488,0;;.0474,-6.8149,0;0,2.0104,0;-.5527,-8.4588,0;-.2517,-5.1089,0;1.3753,-5.7029,0;-2.2938,-9.464,0;1.1236,-1.3417,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.3292,5.1402,0;-.6246,5.08,0;.0197,4.3152,0;-.0406,3.6107,0;-2.1542,3.7914,0;-2.094,4.4959,0;-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;-.0576,-9.371,0;-.3783,-9.9285,0;-1.7383,-7.5729,0;-1.0952,-7.5739,0;-1.0982,-10.3438,0;-1.7402,-10.3457,0;-2.7806,-8.5437,0;-2.4579,-7.9887,0;-1.5099,3.0266,0;-.321,-.3833,0;.5171,-6.9864,0;-.4223,-6.6434,0;-.7442,-5.1952,0;.3221,2.3928,0;-.0602,-8.5451,0;
Duplicates	DB14835_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14835_p7.sdf