CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199153_p0 (2542098)

Formula C₁₉H₂₂N₂O₂

MW 310.4

InChIKey FNTJJBURKQNEPB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.9591

PSA 48.49

MR 98.0177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.797

PM7_Total_Energy_ev -3593.02361

PM7_Electronic_Energy_ev -27405.03221

PM7_Dipole_Debye 2.34637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 340.66

PM7_COSMO_Volue_cubic_ang 381.47

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.241854316994277

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

SMILES c1cc(cc2c1c3cc(c(cc3[nH]2)O)CN4CCCCC4)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)CN1CCCCC1

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

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

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.2787,-3.9913,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;-2.0127,1.3273,0;5.2851,-1.7356,0;2.4666,1.122,0;5.9474,-2.4849,0;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;7.7731,-4.0659,0;7.2921,-4.4911,0;6.4832,-4.6579,0;5.8731,-4.4544,0;7.9111,-2.6532,0;8.0381,-3.2837,0;5.3229,-3.8316,0;5.1934,-3.2027,0;6.7524,-1.8248,0;7.3606,-2.0306,0;-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;

Duplicates CHEMBL5199153_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.sdf

Formula	C₁₉H₂₂N₂O₂
MW	310.4
InChIKey	FNTJJBURKQNEPB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.9591
PSA	48.49
MR	98.0177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.797
PM7_Total_Energy_ev	-3593.02361
PM7_Electronic_Energy_ev	-27405.03221
PM7_Dipole_Debye	2.34637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	340.66
PM7_COSMO_Volue_cubic_ang	381.47
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.241854316994277
OPENEYE_Name	7-methoxy-3-(1-piperidylmethyl)-9~{H}-carbazol-2-ol
SMILES	c1cc(cc2c1c3cc(c(cc3[nH]2)O)CN4CCCCC4)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)CN1CCCCC1
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
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
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.2787,-3.9913,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;-2.0127,1.3273,0;5.2851,-1.7356,0;2.4666,1.122,0;5.9474,-2.4849,0;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;7.7731,-4.0659,0;7.2921,-4.4911,0;6.4832,-4.6579,0;5.8731,-4.4544,0;7.9111,-2.6532,0;8.0381,-3.2837,0;5.3229,-3.8316,0;5.1934,-3.2027,0;6.7524,-1.8248,0;7.3606,-2.0306,0;-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;
Duplicates	CHEMBL5199153_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199153_p0.sdf