CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111869_p0 (12959)

Formula C₁₈H₂₀N₂O₂

MW 296.37

InChIKey HJULFWPABDXFGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.8638

PSA 32.78

MR 91.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.22806

PM7_Total_Energy_ev -3442.70203

PM7_Electronic_Energy_ev -26711.18128

PM7_Dipole_Debye 3.64

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 319.53

PM7_COSMO_Volue_cubic_ang 366.86

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.325244593202884

OPENEYE_Name 2-(diethylamino)-1-phenoxazin-10-yl-ethanone

SMILES c1ccc2c(c1)N(c3ccccc3O2)C(=O)CN(CC)CC

Canonical_SMILES CCN(CC(=O)N1c2ccccc2Oc2c1cccc2)CC

InChI 1/C18H20N2O2/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3

InChI_3D 1S/C18H20N2O2/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3

AuxInfo 1/0/N:14,15,17,18,1,2,3,4,5,6,7,8,16,9,10,11,12,13,20,19,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s13;s14;s15;s9s10s13;s16s17s18;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;.8565,5.2521,0;-.8676,2.2474,0;1.7292,2.7544,0;.8591,4.2521,0;-.0029,2.7497,0;2.6012,.5067,0;.8618,3.2521,0;3.4612,2.759,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;.3565,5.2507,0;1.3565,5.2534,0;.8551,5.7521,0;-1.1187,2.6798,0;-.6164,1.8151,0;-1.2999,1.9963,0;1.978,3.1881,0;1.4803,2.3207,0;.3591,4.2507,0;1.3591,4.2534,0;.2483,2.3174,0;-.254,3.1821,0;

Duplicates CHEMBL111869_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.sdf

Formula	C₁₈H₂₀N₂O₂
MW	296.37
InChIKey	HJULFWPABDXFGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.8638
PSA	32.78
MR	91.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.22806
PM7_Total_Energy_ev	-3442.70203
PM7_Electronic_Energy_ev	-26711.18128
PM7_Dipole_Debye	3.64
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	319.53
PM7_COSMO_Volue_cubic_ang	366.86
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.325244593202884
OPENEYE_Name	2-(diethylamino)-1-phenoxazin-10-yl-ethanone
SMILES	c1ccc2c(c1)N(c3ccccc3O2)C(=O)CN(CC)CC
Canonical_SMILES	CCN(CC(=O)N1c2ccccc2Oc2c1cccc2)CC
InChI	1/C18H20N2O2/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3
InChI_3D	1S/C18H20N2O2/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3
AuxInfo	1/0/N:14,15,17,18,1,2,3,4,5,6,7,8,16,9,10,11,12,13,20,19,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s13;s14;s15;s9s10s13;s16s17s18;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;.8565,5.2521,0;-.8676,2.2474,0;1.7292,2.7544,0;.8591,4.2521,0;-.0029,2.7497,0;2.6012,.5067,0;.8618,3.2521,0;3.4612,2.759,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;.3565,5.2507,0;1.3565,5.2534,0;.8551,5.7521,0;-1.1187,2.6798,0;-.6164,1.8151,0;-1.2999,1.9963,0;1.978,3.1881,0;1.4803,2.3207,0;.3591,4.2507,0;1.3591,4.2534,0;.2483,2.3174,0;-.254,3.1821,0;
Duplicates	CHEMBL111869_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p0.sdf