CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193998_s0 (2536558)

Formula C₂₂H₂₄N₂O₅

MW 396.44

InChIKey OWDFNWPUFKVITO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.5466

PSA 74.03

MR 113.25

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.85641

PM7_Total_Energy_ev -4873.82371

PM7_Electronic_Energy_ev -42912.93549

PM7_Dipole_Debye 4.92118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 378

PM7_COSMO_Volue_cubic_ang 475.07

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.8172695700432295

OPENEYE_Name 8-[(1~{R})-1-(3-methoxyphenoxy)ethyl]-6-methyl-2-morpholino-1,3-benzoxazin-4-one

SMILES c1cc(cc(c1)OC(c2cc(cc3c2oc(nc3=O)N4CCOCC4)C)C)OC

Canonical_SMILES COc1cccc(c1)O[C@@H](c1cc(C)cc2c1oc(nc2=O)N1CCOCC1)C

InChI 1/C22H24N2O5/c1-14-11-18(15(2)28-17-6-4-5-16(13-17)26-3)20-19(12-14)21(25)23-22(29-20)24-7-9-27-10-8-24/h4-6,11-13,15H,7-10H2,1-3H3

InChI_3D 1S/C22H24N2O5/c1-14-11-18(15(2)28-17-6-4-5-16(13-17)26-3)20-19(12-14)21(25)23-22(29-20)24-7-9-27-10-8-24/h4-6,11-13,15H,7-10H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,3,15,16,17,18,5,4,6,8,22,11,12,9,7,10,13,14,23,24,25,28,27,29,26/E:(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4d5;s5;s7d9;s2d6;d3s6;s7;;;;s15;s16;s8;;;s9s20;s13d14;s14s15s16;d13;s10s14;s17s18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-.6373,5.1235,0;-1.6373,5.1206,0;-.1347,4.253,0;.8679,-.4977,0;0,1.0056,0;-1.6372,3.3855,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;-2.1398,4.256,0;-.6321,3.3795,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8653,-.5013,0;1.8679,2.5135,0;-3.6411,3.3921,0;.8679,2.5135,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-3.1398,4.2574,0;-.1321,2.5135,0;-.3879,5.5569,0;-1.8873,5.5536,0;.3653,4.2544,0;.8677,-.9977,0;-.4337,1.2543,0;-1.8885,2.9532,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.0135,0;1.8679,2.0135,0;2.3679,2.5135,0;-3.2084,3.1415,0;-4.0737,3.6428,0;-3.8917,2.9595,0;.8679,3.0135,0;

Duplicates CHEMBL5193998_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.sdf

Formula	C₂₂H₂₄N₂O₅
MW	396.44
InChIKey	OWDFNWPUFKVITO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.5466
PSA	74.03
MR	113.25
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.85641
PM7_Total_Energy_ev	-4873.82371
PM7_Electronic_Energy_ev	-42912.93549
PM7_Dipole_Debye	4.92118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	378
PM7_COSMO_Volue_cubic_ang	475.07
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.8172695700432295
OPENEYE_Name	8-[(1~{R})-1-(3-methoxyphenoxy)ethyl]-6-methyl-2-morpholino-1,3-benzoxazin-4-one
SMILES	c1cc(cc(c1)OC(c2cc(cc3c2oc(nc3=O)N4CCOCC4)C)C)OC
Canonical_SMILES	COc1cccc(c1)O[C@@H](c1cc(C)cc2c1oc(nc2=O)N1CCOCC1)C
InChI	1/C22H24N2O5/c1-14-11-18(15(2)28-17-6-4-5-16(13-17)26-3)20-19(12-14)21(25)23-22(29-20)24-7-9-27-10-8-24/h4-6,11-13,15H,7-10H2,1-3H3
InChI_3D	1S/C22H24N2O5/c1-14-11-18(15(2)28-17-6-4-5-16(13-17)26-3)20-19(12-14)21(25)23-22(29-20)24-7-9-27-10-8-24/h4-6,11-13,15H,7-10H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,3,15,16,17,18,5,4,6,8,22,11,12,9,7,10,13,14,23,24,25,28,27,29,26/E:(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4d5;s5;s7d9;s2d6;d3s6;s7;;;;s15;s16;s8;;;s9s20;s13d14;s14s15s16;d13;s10s14;s17s18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-.6373,5.1235,0;-1.6373,5.1206,0;-.1347,4.253,0;.8679,-.4977,0;0,1.0056,0;-1.6372,3.3855,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;-2.1398,4.256,0;-.6321,3.3795,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8653,-.5013,0;1.8679,2.5135,0;-3.6411,3.3921,0;.8679,2.5135,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-3.1398,4.2574,0;-.1321,2.5135,0;-.3879,5.5569,0;-1.8873,5.5536,0;.3653,4.2544,0;.8677,-.9977,0;-.4337,1.2543,0;-1.8885,2.9532,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.0135,0;1.8679,2.0135,0;2.3679,2.5135,0;-3.2084,3.1415,0;-4.0737,3.6428,0;-3.8917,2.9595,0;.8679,3.0135,0;
Duplicates	CHEMBL5193998_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193998_s0.sdf