CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199153_p7 (2542099)

Formula C₁₉H₂₃N₂O₂

MW 311.4

InChIKey FNTJJBURKQNEPB-XXJVFGHONA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.1733

PSA 49.69

MR 98.9804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.28325

PM7_Total_Energy_ev -3600.97284

PM7_Electronic_Energy_ev -27837.07008

PM7_Dipole_Debye 12.12505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.93

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 337.58

PM7_COSMO_Volue_cubic_ang 383.28

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 10.93

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -7.173

PM7_Electronigativity_ev 7.173

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 6.84747524620708

OPENEYE_Name 7-methoxy-3-(piperidin-1-ium-1-ylmethyl)-9~{H}-carbazol-2-ol

SMILES c1cc(cc2c1c3cc(c(cc3[nH]2)O)C[NH+]4CCCCC4)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)C[NH+]1CCCCC1

InChI 1/C19H22N2O2/c1-23-14-5-6-15-16-9-13(12-21-7-3-2-4-8-21)19(22)11-18(16)20-17(15)10-14/h5-6,9-11,20,22H,2-4,7-8,12H2,1H3/p+1/fC19H23N2O2/h21H/q+1

InChI_3D 1S/C19H22N2O2/c1-23-14-5-6-15-16-9-13(12-21-7-3-2-4-8-21)19(22)11-18(16)20-17(15)10-14/h5-6,9-11,20,22H,2-4,7-8,12H2,1H3/p+1

AuxInfo 1/1/N:18,13,14,15,2,1,16,17,3,4,5,19,8,11,6,7,9,10,12,20,21,22,23/E:(3,4)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s4d6;d5s7;s2d4;s5d8;;s13;s13;s14;s15;;s8;s9s10;s16s17s19;s12;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s21;/rC:1.2916,-1.175,0;.3065,-.9587,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;6.4917,-5.0567,0;5.6127,-4.5799,0;7.3472,-4.5388,0;5.5888,-3.575,0;7.3233,-3.5339,0;-2.0127,1.3273,0;5.2851,-1.7356,0;2.4666,1.122,0;6.4441,-3.0469,0;5.9234,.1734,0;-1.7095,.3744,0;1.4445,-1.651,0;-.0302,-1.3284,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;6.8217,-5.4323,0;6.1799,-5.4475,0;5.4537,-5.054,0;5.1183,-4.5052,0;7.8375,-4.4408,0;7.5284,-5.0048,0;5.0988,-3.6744,0;5.4049,-3.11,0;7.485,-3.0607,0;7.8175,-3.61,0;-1.5362,1.4789,0;-2.4891,1.1757,0;-2.1642,1.8038,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.4659,1.622,0;6.0821,.6476,0;6.757,-2.6569,0;

Duplicates CHEMBL5199153_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.sdf

Formula	C₁₉H₂₃N₂O₂
MW	311.4
InChIKey	FNTJJBURKQNEPB-XXJVFGHONA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.1733
PSA	49.69
MR	98.9804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.28325
PM7_Total_Energy_ev	-3600.97284
PM7_Electronic_Energy_ev	-27837.07008
PM7_Dipole_Debye	12.12505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.93
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	337.58
PM7_COSMO_Volue_cubic_ang	383.28
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	10.93
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-7.173
PM7_Electronigativity_ev	7.173
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	6.84747524620708
OPENEYE_Name	7-methoxy-3-(piperidin-1-ium-1-ylmethyl)-9~{H}-carbazol-2-ol
SMILES	c1cc(cc2c1c3cc(c(cc3[nH]2)O)C[NH+]4CCCCC4)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)C[NH+]1CCCCC1
InChI	1/C19H22N2O2/c1-23-14-5-6-15-16-9-13(12-21-7-3-2-4-8-21)19(22)11-18(16)20-17(15)10-14/h5-6,9-11,20,22H,2-4,7-8,12H2,1H3/p+1/fC19H23N2O2/h21H/q+1
InChI_3D	1S/C19H22N2O2/c1-23-14-5-6-15-16-9-13(12-21-7-3-2-4-8-21)19(22)11-18(16)20-17(15)10-14/h5-6,9-11,20,22H,2-4,7-8,12H2,1H3/p+1
AuxInfo	1/1/N:18,13,14,15,2,1,16,17,3,4,5,19,8,11,6,7,9,10,12,20,21,22,23/E:(3,4)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s4d6;d5s7;s2d4;s5d8;;s13;s13;s14;s15;;s8;s9s10;s16s17s19;s12;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s21;/rC:1.2916,-1.175,0;.3065,-.9587,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;6.4917,-5.0567,0;5.6127,-4.5799,0;7.3472,-4.5388,0;5.5888,-3.575,0;7.3233,-3.5339,0;-2.0127,1.3273,0;5.2851,-1.7356,0;2.4666,1.122,0;6.4441,-3.0469,0;5.9234,.1734,0;-1.7095,.3744,0;1.4445,-1.651,0;-.0302,-1.3284,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;6.8217,-5.4323,0;6.1799,-5.4475,0;5.4537,-5.054,0;5.1183,-4.5052,0;7.8375,-4.4408,0;7.5284,-5.0048,0;5.0988,-3.6744,0;5.4049,-3.11,0;7.485,-3.0607,0;7.8175,-3.61,0;-1.5362,1.4789,0;-2.4891,1.1757,0;-2.1642,1.8038,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.4659,1.622,0;6.0821,.6476,0;6.757,-2.6569,0;
Duplicates	CHEMBL5199153_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p7.sdf