CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13500 (11260)

Formula C₂₉H₄₃N₂O₄

MW 483.67

InChIKey NQHNLNLJPDMBFN-WIGKJKQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 6.3944

PSA 64.63

MR 143.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.9869

PM7_Total_Energy_ev -5690.64651

PM7_Electronic_Energy_ev -57312.92695

PM7_Dipole_Debye 23.82575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.007

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 495.34

PM7_COSMO_Volue_cubic_ang 652.36

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.007

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 7.41039934264585

OPENEYE_Name diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]ammonium

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC)OCCCCCCCC

Canonical_SMILES CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C

InChI 1/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1/fC29H43N2O4/h30H/q+1

InChI_3D 1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1

AuxInfo 1/5/N:15,16,17,18,19,25,26,20,21,22,23,1,2,24,3,8,4,5,6,7,27,28,29,9,11,10,12,13,14,30,31,32,33,34,35/E:(2,3)(6,7)(17,18)(19,20)/F:m/E:m/CRV:31+1,32-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;;;s15;s19;s20;s21;s22;s23;s16;s17;;s24;s27;s11s13;s18s25s26s27;d13;d14;s12s28;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;5.217,4.9951,0;-6.9282,7.0104,0;8.0726,1.4866,0;4.0727,1.4984,0;6.0697,.4925,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;7.0726,1.4896,0;5.0727,1.4955,0;6.0756,2.4925,0;-.866,3.5104,0;6.0786,3.4925,0;1.7379,3.0001,0;6.0727,1.4925,0;2.5995,1.4976,0;5.2199,5.9951,0;0,3.0104,0;6.0815,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-7.3612,7.2604,0;8.0712,.9866,0;8.0741,1.9866,0;8.5726,1.4852,0;4.0741,1.9984,0;4.0712,.9984,0;3.5727,1.4999,0;5.5697,.494,0;6.5697,.4911,0;6.0682,-.0075,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;7.0741,1.9896,0;7.0712,.9896,0;5.0712,.9955,0;5.0741,1.9955,0;6.5756,2.4911,0;5.5756,2.494,0;-.616,3.9434,0;-1.116,3.0774,0;5.5786,3.494,0;6.5785,3.4911,0;1.3057,3.2514,0;

Duplicates DB13500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.sdf

Formula	C₂₉H₄₃N₂O₄
MW	483.67
InChIKey	NQHNLNLJPDMBFN-WIGKJKQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	6.3944
PSA	64.63
MR	143.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.9869
PM7_Total_Energy_ev	-5690.64651
PM7_Electronic_Energy_ev	-57312.92695
PM7_Dipole_Debye	23.82575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.007
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	495.34
PM7_COSMO_Volue_cubic_ang	652.36
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.007
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	7.41039934264585
OPENEYE_Name	diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C
InChI	1/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1/fC29H43N2O4/h30H/q+1
InChI_3D	1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
AuxInfo	1/5/N:15,16,17,18,19,25,26,20,21,22,23,1,2,24,3,8,4,5,6,7,27,28,29,9,11,10,12,13,14,30,31,32,33,34,35/E:(2,3)(6,7)(17,18)(19,20)/F:m/E:m/CRV:31+1,32-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;;;s15;s19;s20;s21;s22;s23;s16;s17;;s24;s27;s11s13;s18s25s26s27;d13;d14;s12s28;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;5.217,4.9951,0;-6.9282,7.0104,0;8.0726,1.4866,0;4.0727,1.4984,0;6.0697,.4925,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;7.0726,1.4896,0;5.0727,1.4955,0;6.0756,2.4925,0;-.866,3.5104,0;6.0786,3.4925,0;1.7379,3.0001,0;6.0727,1.4925,0;2.5995,1.4976,0;5.2199,5.9951,0;0,3.0104,0;6.0815,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-7.3612,7.2604,0;8.0712,.9866,0;8.0741,1.9866,0;8.5726,1.4852,0;4.0741,1.9984,0;4.0712,.9984,0;3.5727,1.4999,0;5.5697,.494,0;6.5697,.4911,0;6.0682,-.0075,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;7.0741,1.9896,0;7.0712,.9896,0;5.0712,.9955,0;5.0741,1.9955,0;6.5756,2.4911,0;5.5756,2.494,0;-.616,3.9434,0;-1.116,3.0774,0;5.5786,3.494,0;6.5785,3.4911,0;1.3057,3.2514,0;
Duplicates	DB13500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13500.sdf