CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193890_p7 (2536445)

Formula C₁₉H₁₉N₂O

MW 291.37

InChIKey PTJLFCPPWFCGFK-QCOCTRDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7815

PSA 26.56

MR 92.9617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.82521

PM7_Total_Energy_ev -3250.09404

PM7_Electronic_Energy_ev -24013.64508

PM7_Dipole_Debye 3.4602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.027

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 324.7

PM7_COSMO_Volue_cubic_ang 358.45

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 12.027

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -8.109

PM7_Electronigativity_ev 8.109

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 8.391511102603369

OPENEYE_Name (3~{S})-3-(2-phenylethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium

SMILES c1ccc(cc1)CC[NH+]2Cc3ccc4cccnc4c3OC2

Canonical_SMILES c1ccc(cc1)CC[N@@H+]1COc2c(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/p+1/fC19H19N2O/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.469,3.6574,0;9.6416,2.6724,0;8.5317,4.0059,0;;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;8.8689,2.0293,0;7.7591,3.3629,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;7.9238,2.3713,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;4.5328,-.9029,0;7.1551,1.7317,0;6.3865,1.092,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;9.8533,3.9772,0;10.111,2.5001,0;8.4476,4.4988,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;8.9552,1.5368,0;7.2904,3.5372,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.475,1.3473,0;6.8353,2.116,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;

Duplicates CHEMBL5193890_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.sdf

Formula	C₁₉H₁₉N₂O
MW	291.37
InChIKey	PTJLFCPPWFCGFK-QCOCTRDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7815
PSA	26.56
MR	92.9617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.82521
PM7_Total_Energy_ev	-3250.09404
PM7_Electronic_Energy_ev	-24013.64508
PM7_Dipole_Debye	3.4602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.027
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	324.7
PM7_COSMO_Volue_cubic_ang	358.45
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	12.027
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-8.109
PM7_Electronigativity_ev	8.109
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	8.391511102603369
OPENEYE_Name	(3~{S})-3-(2-phenylethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium
SMILES	c1ccc(cc1)CC[NH+]2Cc3ccc4cccnc4c3OC2
Canonical_SMILES	c1ccc(cc1)CC[N@@H+]1COc2c(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/p+1/fC19H19N2O/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s21;/rC:9.469,3.6574,0;9.6416,2.6724,0;8.5317,4.0059,0;;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;8.8689,2.0293,0;7.7591,3.3629,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;7.9238,2.3713,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;4.5328,-.9029,0;7.1551,1.7317,0;6.3865,1.092,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;9.8533,3.9772,0;10.111,2.5001,0;8.4476,4.4988,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;8.9552,1.5368,0;7.2904,3.5372,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.475,1.3473,0;6.8353,2.116,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;
Duplicates	CHEMBL5193890_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193890_p7.sdf