CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193890_p0 (2536444)

Formula C₁₉H₁₈N₂O

MW 290.36

InChIKey PTJLFCPPWFCGFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.5673

PSA 25.36

MR 91.999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.4269

PM7_Total_Energy_ev -3242.99522

PM7_Electronic_Energy_ev -23598.21649

PM7_Dipole_Debye 3.38099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 323.52

PM7_COSMO_Volue_cubic_ang 356.16

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.868831028183716

OPENEYE_Name (3~{S})-3-(2-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine

SMILES c1ccc(cc1)CCN2Cc3ccc4cccnc4c3OC2

Canonical_SMILES c1ccc(cc1)CCN1COc2c(C1)ccc1c2nccc1

InChI 1/C19H18N2O/c1-2-5-15(6-3-1)10-12-21-13-17-9-8-16-7-4-11-20-18(16)19(17)22-14-21/h1-9,11H,10,12-14H2

InChI_3D 1S/C19H18N2O/c1-2-5-15(6-3-1)10-12-21-13-17-9-8-16-7-4-11-20-18(16)19(17)22-14-21/h1-9,11H,10,12-14H2

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7,18,10,19,16,17,13,11,12,14,15,20,21,22/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5s6;s7;d8s9;d11;d12s14;s12;;s13;s18;d10s14;s16s17s19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.0518,-.0461,0;9.5511,-.9117,0;9.5575,.8233,0;;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;8.5459,-.908,0;8.5523,.827,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;8.0414,-.0386,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;4.5328,-.9029,0;7.0414,-.0349,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;10.5518,-.0479,0;9.8001,-1.3453,0;9.8097,1.255,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;8.2955,-1.3408,0;8.3052,1.2617,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.0395,-.5349,0;7.0432,.4651,0;6.0395,-.5312,0;6.0432,.4688,0;

Duplicates CHEMBL5193890_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.sdf

Formula	C₁₉H₁₈N₂O
MW	290.36
InChIKey	PTJLFCPPWFCGFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.5673
PSA	25.36
MR	91.999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.4269
PM7_Total_Energy_ev	-3242.99522
PM7_Electronic_Energy_ev	-23598.21649
PM7_Dipole_Debye	3.38099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	323.52
PM7_COSMO_Volue_cubic_ang	356.16
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.868831028183716
OPENEYE_Name	(3~{S})-3-(2-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
SMILES	c1ccc(cc1)CCN2Cc3ccc4cccnc4c3OC2
Canonical_SMILES	c1ccc(cc1)CCN1COc2c(C1)ccc1c2nccc1
InChI	1/C19H18N2O/c1-2-5-15(6-3-1)10-12-21-13-17-9-8-16-7-4-11-20-18(16)19(17)22-14-21/h1-9,11H,10,12-14H2
InChI_3D	1S/C19H18N2O/c1-2-5-15(6-3-1)10-12-21-13-17-9-8-16-7-4-11-20-18(16)19(17)22-14-21/h1-9,11H,10,12-14H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7,18,10,19,16,17,13,11,12,14,15,20,21,22/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5s6;s7;d8s9;d11;d12s14;s12;;s13;s18;d10s14;s16s17s19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.0518,-.0461,0;9.5511,-.9117,0;9.5575,.8233,0;;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;8.5459,-.908,0;8.5523,.827,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;8.0414,-.0386,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;4.5328,-.9029,0;7.0414,-.0349,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;10.5518,-.0479,0;9.8001,-1.3453,0;9.8097,1.255,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;8.2955,-1.3408,0;8.3052,1.2617,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.0395,-.5349,0;7.0432,.4651,0;6.0395,-.5312,0;6.0432,.4688,0;
Duplicates	CHEMBL5193890_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p0.sdf