CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188598_s0 (2530583)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey TZRCESJOOUMFSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.8464

PSA 64.8

MR 111.724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.11186

PM7_Total_Energy_ev -4578.98516

PM7_Electronic_Energy_ev -40233.7813

PM7_Dipole_Debye 4.79497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 363.39

PM7_COSMO_Volue_cubic_ang 464.82

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.854574129582661

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

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

Canonical_SMILES Cc1cc([C@H](Oc2cccc(c2)C)C)c2c(c1)c(=O)nc(o2)N1CCOCC1

InChI 1/C22H24N2O4/c1-14-5-4-6-17(11-14)27-16(3)18-12-15(2)13-19-20(18)28-22(23-21(19)25)24-7-9-26-10-8-24/h4-6,11-13,16H,7-10H2,1-3H3

InChI_3D 1S/C22H24N2O4/c1-14-5-4-6-17(11-14)27-16(3)18-12-15(2)13-19-20(18)28-22(23-21(19)25)24-7-9-26-10-8-24/h4-6,11-13,16H,7-10H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,3,15,16,17,18,6,5,4,8,9,22,12,10,7,11,13,14,23,24,25,27,28,26/E:(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d6;s4d5;s5;s7d10;d3s6;s7;;;;s15;s16;s8;s9;;s10s21;s13d14;s14s15s16;d13;s11s14;s17s18;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:-.6373,5.8735,0;-1.6373,5.8706,0;-.1347,5.003,0;.8679,-.4977,0;0,1.0056,0;-1.6372,4.1355,0;1.7371,0,0;-2.1398,5.006,0;;.8679,1.5135,0;1.7358,1.0056,0;-.6321,4.1295,0;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;-3.1398,5.0074,0;-.8653,-.5013,0;1.8679,3.2635,0;.8679,3.2635,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-.1321,3.2635,0;-.3879,6.3069,0;-1.8873,6.3036,0;.3653,5.0044,0;.8677,-.9977,0;-.4337,1.2543,0;-1.8885,3.7032,0;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;-3.1406,4.5074,0;-3.1391,5.5074,0;-3.6398,5.0082,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.7635,0;1.8679,2.7635,0;2.3679,3.2635,0;.8679,3.7635,0;

Duplicates CHEMBL5188598_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	TZRCESJOOUMFSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.8464
PSA	64.8
MR	111.724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.11186
PM7_Total_Energy_ev	-4578.98516
PM7_Electronic_Energy_ev	-40233.7813
PM7_Dipole_Debye	4.79497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	363.39
PM7_COSMO_Volue_cubic_ang	464.82
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.854574129582661
OPENEYE_Name	6-methyl-8-[(1~{R})-1-(3-methylphenoxy)ethyl]-2-morpholino-1,3-benzoxazin-4-one
SMILES	c1cc(cc(c1)OC(c2cc(cc3c2oc(nc3=O)N4CCOCC4)C)C)C
Canonical_SMILES	Cc1cc([C@H](Oc2cccc(c2)C)C)c2c(c1)c(=O)nc(o2)N1CCOCC1
InChI	1/C22H24N2O4/c1-14-5-4-6-17(11-14)27-16(3)18-12-15(2)13-19-20(18)28-22(23-21(19)25)24-7-9-26-10-8-24/h4-6,11-13,16H,7-10H2,1-3H3
InChI_3D	1S/C22H24N2O4/c1-14-5-4-6-17(11-14)27-16(3)18-12-15(2)13-19-20(18)28-22(23-21(19)25)24-7-9-26-10-8-24/h4-6,11-13,16H,7-10H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,3,15,16,17,18,6,5,4,8,9,22,12,10,7,11,13,14,23,24,25,27,28,26/E:(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d6;s4d5;s5;s7d10;d3s6;s7;;;;s15;s16;s8;s9;;s10s21;s13d14;s14s15s16;d13;s11s14;s17s18;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:-.6373,5.8735,0;-1.6373,5.8706,0;-.1347,5.003,0;.8679,-.4977,0;0,1.0056,0;-1.6372,4.1355,0;1.7371,0,0;-2.1398,5.006,0;;.8679,1.5135,0;1.7358,1.0056,0;-.6321,4.1295,0;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;-3.1398,5.0074,0;-.8653,-.5013,0;1.8679,3.2635,0;.8679,3.2635,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-.1321,3.2635,0;-.3879,6.3069,0;-1.8873,6.3036,0;.3653,5.0044,0;.8677,-.9977,0;-.4337,1.2543,0;-1.8885,3.7032,0;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;-3.1406,4.5074,0;-3.1391,5.5074,0;-3.6398,5.0082,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.7635,0;1.8679,2.7635,0;2.3679,3.2635,0;.8679,3.7635,0;
Duplicates	CHEMBL5188598_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188598_s0.sdf