CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12163_s0_p7 (9904)

Formula C₂₄H₃₁NO₆

MW 429.51

InChIKey FFYNAVGJSYHHFO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 1.7803

PSA 86.5

MR 119.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.22354

PM7_Total_Energy_ev -5322.66551

PM7_Electronic_Energy_ev -50327.1094

PM7_Dipole_Debye 14.94367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 545.38

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 2.313189907445216

OPENEYE_Name 4-[(1~{S})-1-[(dimethylammonio)methyl]-2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethoxy]-4-oxo-butanoate

SMILES c1ccc(c(c1)CCc2cccc(c2)OC)OCC(C[NH+](C)C)OC(=O)CCC(=O)[O-]

Canonical_SMILES COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)C[NH+](C)C

InChI 1/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/f/h25H

InChI_3D 1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/p+1/t21-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,3,5,4,7,6,18,19,20,21,8,22,23,9,10,11,24,12,13,14,25,26,28,27,29,30,31/E:(1,2)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;s5d8;d4;d7s8;d6s10;;;;;;s9;s10s18;s13;s14s20;;;s22s23;s15s16s22;d13;d14;s13;s11s17;s12s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;4.3397,4.4963,0;.8675,.4975,0;3.4744,3.995,0;-.8675,1.5027,0;5.2095,3.9924,0;4.3398,2.4911,0;3.47,2.995,0;.8675,1.5027,0;5.2139,2.9872,0;0,2.0104,0;1.2679,7.4745,0;-.2321,4.8764,0;-3.9641,4.1444,0;-4.3301,5.5104,0;6.946,2.9846,0;2.6025,2.4976,0;1.735,2.0001,0;.7679,6.6085,0;.2679,5.7425,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;.7679,8.3405,0;.2679,4.0104,0;2.2679,7.4745,0;6.0792,2.4859,0;0,3.0104,0;-1.2321,4.8764,0;0,-.5,0;-1.3001,.2469,0;4.3398,4.9963,0;1.3001,.2469,0;3.0418,4.2457,0;-1.3012,1.7514,0;5.6422,4.243,0;4.3375,1.9911,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;6.6966,3.418,0;7.1953,2.5513,0;7.3794,3.234,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;.3349,6.8585,0;1.201,6.3585,0;.701,5.4925,0;-.1651,5.9925,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.2141,5.4434,0;

Duplicates DB12163_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.sdf

Formula	C₂₄H₃₁NO₆
MW	429.51
InChIKey	FFYNAVGJSYHHFO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	1.7803
PSA	86.5
MR	119.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.22354
PM7_Total_Energy_ev	-5322.66551
PM7_Electronic_Energy_ev	-50327.1094
PM7_Dipole_Debye	14.94367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	545.38
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	2.313189907445216
OPENEYE_Name	4-[(1~{S})-1-[(dimethylammonio)methyl]-2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethoxy]-4-oxo-butanoate
SMILES	c1ccc(c(c1)CCc2cccc(c2)OC)OCC(C[NH+](C)C)OC(=O)CCC(=O)[O-]
Canonical_SMILES	COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)C[NH+](C)C
InChI	1/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/f/h25H
InChI_3D	1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/p+1/t21-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,3,5,4,7,6,18,19,20,21,8,22,23,9,10,11,24,12,13,14,25,26,28,27,29,30,31/E:(1,2)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;s5d8;d4;d7s8;d6s10;;;;;;s9;s10s18;s13;s14s20;;;s22s23;s15s16s22;d13;d14;s13;s11s17;s12s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;4.3397,4.4963,0;.8675,.4975,0;3.4744,3.995,0;-.8675,1.5027,0;5.2095,3.9924,0;4.3398,2.4911,0;3.47,2.995,0;.8675,1.5027,0;5.2139,2.9872,0;0,2.0104,0;1.2679,7.4745,0;-.2321,4.8764,0;-3.9641,4.1444,0;-4.3301,5.5104,0;6.946,2.9846,0;2.6025,2.4976,0;1.735,2.0001,0;.7679,6.6085,0;.2679,5.7425,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;.7679,8.3405,0;.2679,4.0104,0;2.2679,7.4745,0;6.0792,2.4859,0;0,3.0104,0;-1.2321,4.8764,0;0,-.5,0;-1.3001,.2469,0;4.3398,4.9963,0;1.3001,.2469,0;3.0418,4.2457,0;-1.3012,1.7514,0;5.6422,4.243,0;4.3375,1.9911,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;6.6966,3.418,0;7.1953,2.5513,0;7.3794,3.234,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;.3349,6.8585,0;1.201,6.3585,0;.701,5.4925,0;-.1651,5.9925,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.2141,5.4434,0;
Duplicates	DB12163_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p7.sdf