CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12163_s0_p0 (9903)

Formula C₂₄H₃₁NO₆

MW 429.51

InChIKey FFYNAVGJSYHHFO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

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 2.65

logP 3.1974

PSA 85.3

MR 118.095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.18564

PM7_Total_Energy_ev -5324.21321

PM7_Electronic_Energy_ev -49131.50152

PM7_Dipole_Debye 3.77316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 419.06

PM7_COSMO_Volue_cubic_ang 553.89

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 1.9891213983757927

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

SMILES c1ccc(c(c1)CCc2cccc(c2)OC)OCC(CN(C)C)OC(=O)CCC(=O)O

Canonical_SMILES COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)CN(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/h26H

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)/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:15,16,17,1,2,3,5,4,7,6,18,19,20,21,8,22,23,9,10,11,24,12,13,14,25,28,26,27,29,30,31/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-4.7321,.5463,0;-3.2321,3.1444,0;-3.4641,6.0104,0;-4.3301,4.5104,0;6.946,2.9846,0;2.6025,2.4976,0;1.735,2.0001,0;-4.2321,1.4123,0;-3.7321,2.2783,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-4.2321,-.3197,0;-3.7321,4.0104,0;-5.7321,.5463,0;6.0792,2.4859,0;0,3.0104,0;-2.2321,3.1444,0;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;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;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;-3.799,1.1623,0;-4.6651,1.6623,0;-4.1651,2.5283,0;-3.299,2.0283,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-5.9821,.1133,0;

Duplicates DB12163_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.sdf

Formula	C₂₄H₃₁NO₆
MW	429.51
InChIKey	FFYNAVGJSYHHFO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
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	2.65
logP	3.1974
PSA	85.3
MR	118.095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.18564
PM7_Total_Energy_ev	-5324.21321
PM7_Electronic_Energy_ev	-49131.50152
PM7_Dipole_Debye	3.77316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	419.06
PM7_COSMO_Volue_cubic_ang	553.89
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	1.9891213983757927
OPENEYE_Name	4-[(1~{S})-1-[(dimethylamino)methyl]-2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethoxy]-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)CCc2cccc(c2)OC)OCC(CN(C)C)OC(=O)CCC(=O)O
Canonical_SMILES	COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)CN(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/h26H
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)/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:15,16,17,1,2,3,5,4,7,6,18,19,20,21,8,22,23,9,10,11,24,12,13,14,25,28,26,27,29,30,31/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-4.7321,.5463,0;-3.2321,3.1444,0;-3.4641,6.0104,0;-4.3301,4.5104,0;6.946,2.9846,0;2.6025,2.4976,0;1.735,2.0001,0;-4.2321,1.4123,0;-3.7321,2.2783,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-4.2321,-.3197,0;-3.7321,4.0104,0;-5.7321,.5463,0;6.0792,2.4859,0;0,3.0104,0;-2.2321,3.1444,0;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;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;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;-3.799,1.1623,0;-4.6651,1.6623,0;-4.1651,2.5283,0;-3.299,2.0283,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-5.9821,.1133,0;
Duplicates	DB12163_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12163_s0_p0.sdf