CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16271_p0 (12963)

Formula C₂₁H₃₄N₂O₅

MW 394.51

InChIKey JQUVQWMHZSYCRQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.1142

PSA 69.26

MR 108.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.33453

PM7_Total_Energy_ev -4886.39189

PM7_Electronic_Energy_ev -42637.22711

PM7_Dipole_Debye 3.60837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 423.74

PM7_COSMO_Volue_cubic_ang 498.17

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.526441705125091

OPENEYE_Name 4-butoxy-~{N}-[[4-(dimethylamino)tetrahydropyran-4-yl]methyl]-3,5-dimethoxy-benzamide

SMILES c1c(cc(c(c1OC)OCCCC)OC)C(=O)NCC2(CCOCC2)N(C)C

Canonical_SMILES CCCCOc1c(OC)cc(cc1OC)C(=O)NCC1(CCOCC1)N(C)C

InChI 1/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)

AuxInfo 1/1/N:13,14,15,16,17,19,20,8,9,21,10,11,1,2,18,3,4,5,6,7,12,22,23,24,26,27,25,28/E:(2,3)(4,5)(8,9)(11,12)(13,14)(17,18)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s9;s8s9;;;;;;s12;s13;s19;s20;s7s18;s12s14s15;d7;s10s11;s4s16;s5s17;s6s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.8956,-1.9517,0;2.5654,-3.0657,0;2.9111,-2.1273,0;4.541,-2.7224,0;3.2108,-3.8363,0;4.2019,-3.6686,0;2.2691,-1.3606,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.7838,-3.7445,0;-.7807,-2.281,0;-2.1086,-1.169,0;5.8656,-1.6064,0;3.5049,-5.5432,0;.642,-.7667,0;7.7989,-3.9172,0;6.8139,-4.0899,0;5.8289,-4.2626,0;1.2841,-1.5333,0;-1.1236,-1.3417,0;2.612,-.4213,0;0,2.0104,0;5.5255,-2.5468,0;2.8651,-4.7747,0;4.8439,-4.4353,0;4.0664,-1.4818,0;2.0728,-3.1513,0;-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;8.6975,-3.252,0;8.8702,-4.237,0;9.2763,-3.6581,0;-.311,-2.1096,0;-1.2503,-2.4525,0;-.6092,-2.7507,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;-2.601,-1.0826,0;5.3954,-1.4363,0;6.3358,-1.7765,0;6.0357,-1.1362,0;3.8892,-5.2234,0;3.1206,-5.8631,0;3.8248,-5.9275,0;1.0254,-.4456,0;.2587,-1.0877,0;7.8852,-4.4097,0;7.7125,-3.4247,0;6.9002,-4.5824,0;6.7275,-3.5974,0;5.9153,-4.7551,0;5.7426,-3.7701,0;1.1126,-2.003,0;

Duplicates DB16271_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.sdf

Formula	C₂₁H₃₄N₂O₅
MW	394.51
InChIKey	JQUVQWMHZSYCRQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.1142
PSA	69.26
MR	108.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.33453
PM7_Total_Energy_ev	-4886.39189
PM7_Electronic_Energy_ev	-42637.22711
PM7_Dipole_Debye	3.60837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	423.74
PM7_COSMO_Volue_cubic_ang	498.17
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.526441705125091
OPENEYE_Name	4-butoxy-~{N}-[[4-(dimethylamino)tetrahydropyran-4-yl]methyl]-3,5-dimethoxy-benzamide
SMILES	c1c(cc(c(c1OC)OCCCC)OC)C(=O)NCC2(CCOCC2)N(C)C
Canonical_SMILES	CCCCOc1c(OC)cc(cc1OC)C(=O)NCC1(CCOCC1)N(C)C
InChI	1/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)
AuxInfo	1/1/N:13,14,15,16,17,19,20,8,9,21,10,11,1,2,18,3,4,5,6,7,12,22,23,24,26,27,25,28/E:(2,3)(4,5)(8,9)(11,12)(13,14)(17,18)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s9;s8s9;;;;;;s12;s13;s19;s20;s7s18;s12s14s15;d7;s10s11;s4s16;s5s17;s6s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.8956,-1.9517,0;2.5654,-3.0657,0;2.9111,-2.1273,0;4.541,-2.7224,0;3.2108,-3.8363,0;4.2019,-3.6686,0;2.2691,-1.3606,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.7838,-3.7445,0;-.7807,-2.281,0;-2.1086,-1.169,0;5.8656,-1.6064,0;3.5049,-5.5432,0;.642,-.7667,0;7.7989,-3.9172,0;6.8139,-4.0899,0;5.8289,-4.2626,0;1.2841,-1.5333,0;-1.1236,-1.3417,0;2.612,-.4213,0;0,2.0104,0;5.5255,-2.5468,0;2.8651,-4.7747,0;4.8439,-4.4353,0;4.0664,-1.4818,0;2.0728,-3.1513,0;-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;8.6975,-3.252,0;8.8702,-4.237,0;9.2763,-3.6581,0;-.311,-2.1096,0;-1.2503,-2.4525,0;-.6092,-2.7507,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;-2.601,-1.0826,0;5.3954,-1.4363,0;6.3358,-1.7765,0;6.0357,-1.1362,0;3.8892,-5.2234,0;3.1206,-5.8631,0;3.8248,-5.9275,0;1.0254,-.4456,0;.2587,-1.0877,0;7.8852,-4.4097,0;7.7125,-3.4247,0;6.9002,-4.5824,0;6.7275,-3.5974,0;5.9153,-4.7551,0;5.7426,-3.7701,0;1.1126,-2.003,0;
Duplicates	DB16271_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p0.sdf