CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04883 (5241)

Formula C₂₂H₂₂N₂O₆

MW 410.43

InChIKey FEJVSJIALLTFRP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.916

PSA 100

MR 107.643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.03032

PM7_Total_Energy_ev -5141.18237

PM7_Electronic_Energy_ev -45011.96101

PM7_Dipole_Debye 2.74206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 393.73

PM7_COSMO_Volue_cubic_ang 482.97

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.6244393642499455

OPENEYE_Name (2~{S})-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)OC)OC)OC

Canonical_SMILES COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1

InChI 1/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,17,16,22,23,24,25,26,27,28,30,29/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)(25,26)(27,28)/F:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,17,16,22,23,24,26,25,27,28,30,29/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s11;;;;;;s17;s12s13s21;s14d16;d15s16;d17;s17;s14s18;s15s19;s16s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/rC:2.8187,-2.1051,0;6.221,3.7487,0;2.3187,-1.2391,0;3.8187,-2.1109,0;6.721,2.8827,0;5.221,3.7545,0;2.8238,-.37,0;4.3238,-1.2418,0;6.2159,2.0136,0;4.7159,2.8855,0;;3.8289,-.367,0;5.2108,2.0106,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9693,1.8647,0;-1.732,1.0001,0;.0014,-1.9976,0;6.0606,-.5074,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;4.9693,1.8618,0;3.4718,2.7321,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;2.5674,-2.5374,0;6.4723,4.181,0;1.8187,-1.2384,0;4.0668,-2.545,0;7.221,2.882,0;4.9729,4.1886,0;2.5738,.063,0;4.8238,-1.2448,0;6.466,1.5806,0;4.2159,2.8884,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;6.3118,-.0751,0;5.8093,-.9397,0;6.4929,-.7587,0;3.2156,.5678,0;2.9719,2.7336,0;

Duplicates DB04883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.sdf

Formula	C₂₂H₂₂N₂O₆
MW	410.43
InChIKey	FEJVSJIALLTFRP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.916
PSA	100
MR	107.643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.03032
PM7_Total_Energy_ev	-5141.18237
PM7_Electronic_Energy_ev	-45011.96101
PM7_Dipole_Debye	2.74206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	393.73
PM7_COSMO_Volue_cubic_ang	482.97
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.6244393642499455
OPENEYE_Name	(2~{S})-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)OC)OC)OC
Canonical_SMILES	COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1
InChI	1/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,17,16,22,23,24,25,26,27,28,30,29/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)(25,26)(27,28)/F:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,17,16,22,23,24,26,25,27,28,30,29/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s11;;;;;;s17;s12s13s21;s14d16;d15s16;d17;s17;s14s18;s15s19;s16s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/rC:2.8187,-2.1051,0;6.221,3.7487,0;2.3187,-1.2391,0;3.8187,-2.1109,0;6.721,2.8827,0;5.221,3.7545,0;2.8238,-.37,0;4.3238,-1.2418,0;6.2159,2.0136,0;4.7159,2.8855,0;;3.8289,-.367,0;5.2108,2.0106,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9693,1.8647,0;-1.732,1.0001,0;.0014,-1.9976,0;6.0606,-.5074,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;4.9693,1.8618,0;3.4718,2.7321,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;2.5674,-2.5374,0;6.4723,4.181,0;1.8187,-1.2384,0;4.0668,-2.545,0;7.221,2.882,0;4.9729,4.1886,0;2.5738,.063,0;4.8238,-1.2448,0;6.466,1.5806,0;4.2159,2.8884,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;6.3118,-.0751,0;5.8093,-.9397,0;6.4929,-.7587,0;3.2156,.5678,0;2.9719,2.7336,0;
Duplicates	DB04883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04883.sdf