CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111869_p7 (12960)

Formula C₁₈H₂₁N₂O₂

MW 297.38

InChIKey HJULFWPABDXFGC-OCBVQOJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.4467

PSA 33.98

MR 92.2847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.14211

PM7_Total_Energy_ev -3450.19108

PM7_Electronic_Energy_ev -27003.53848

PM7_Dipole_Debye 12.09958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 323.98

PM7_COSMO_Volue_cubic_ang 371.92

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -7.5815

PM7_Electronigativity_ev 7.5815

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 8.067248035087719

OPENEYE_Name diethyl-(2-oxo-2-phenoxazin-10-yl-ethyl)ammonium

SMILES c1ccc2c(c1)N(c3ccccc3O2)C(=O)C[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC18H21N2O2/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.5985,1.5067,0;1.8592,4.2368,0;-.5012,2.1324,0;1.7312,2.0044,0;1.3615,3.3694,0;.3661,1.6347,0;2.6012,.5067,0;.8638,2.5021,0;3.4632,2.009,0;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;1.4255,4.4856,0;2.2929,3.9879,0;2.108,4.6705,0;-.2524,2.5661,0;-.9349,2.3812,0;-.7501,1.6987,0;1.98,2.4381,0;1.4823,1.5707,0;.9278,3.6183,0;1.7952,3.1206,0;.7998,1.3859,0;.1173,1.201,0;.4301,2.7509,0;

Duplicates CHEMBL111869_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.sdf

Formula	C₁₈H₂₁N₂O₂
MW	297.38
InChIKey	HJULFWPABDXFGC-OCBVQOJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.4467
PSA	33.98
MR	92.2847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.14211
PM7_Total_Energy_ev	-3450.19108
PM7_Electronic_Energy_ev	-27003.53848
PM7_Dipole_Debye	12.09958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	323.98
PM7_COSMO_Volue_cubic_ang	371.92
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-7.5815
PM7_Electronigativity_ev	7.5815
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	8.067248035087719
OPENEYE_Name	diethyl-(2-oxo-2-phenoxazin-10-yl-ethyl)ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3O2)C(=O)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC18H21N2O2/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.5985,1.5067,0;1.8592,4.2368,0;-.5012,2.1324,0;1.7312,2.0044,0;1.3615,3.3694,0;.3661,1.6347,0;2.6012,.5067,0;.8638,2.5021,0;3.4632,2.009,0;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;1.4255,4.4856,0;2.2929,3.9879,0;2.108,4.6705,0;-.2524,2.5661,0;-.9349,2.3812,0;-.7501,1.6987,0;1.98,2.4381,0;1.4823,1.5707,0;.9278,3.6183,0;1.7952,3.1206,0;.7998,1.3859,0;.1173,1.201,0;.4301,2.7509,0;
Duplicates	CHEMBL111869_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111869_p7.sdf