CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196630_p0 (2539443)

Formula C₁₈H₂₀N₂O

MW 280.37

InChIKey ZWULXSZHIQVCLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.9505

PSA 39.26

MR 91.5257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.55777

PM7_Total_Energy_ev -3148.08419

PM7_Electronic_Energy_ev -23581.93505

PM7_Dipole_Debye 1.00996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 311.71

PM7_COSMO_Volue_cubic_ang 349.76

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.3503602362204723

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

SMILES c1ccc2c(c1)c3cc(c(cc3[nH]2)O)CN4CCCCC4

Canonical_SMILES Oc1cc2[nH]c3c(c2cc1CN1CCCCC1)cccc3

InChI 1/C18H20N2O/c21-18-11-17-15(14-6-2-3-7-16(14)19-17)10-13(18)12-20-8-4-1-5-9-20/h2-3,6-7,10-11,19,21H,1,4-5,8-9,12H2

InChI_3D 1S/C18H20N2O/c21-18-11-17-15(14-6-2-3-7-16(14)19-17)10-13(18)12-20-8-4-1-5-9-20/h2-3,6-7,10-11,19,21H,1,4-5,8-9,12H2

AuxInfo 1/0/N:13,1,2,14,15,3,4,16,17,5,6,18,9,7,8,10,11,12,19,20,21/E:(4,5)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;;s13;s13;s14;s15;s9;s10s11;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;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;5.2851,-1.7356,0;2.4666,1.122,0;5.9474,-2.4849,0;5.9234,.1734,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;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;5.6598,-1.4045,0;4.9105,-2.0667,0;2.4659,1.622,0;6.0821,.6476,0;

Duplicates CHEMBL5196630_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.sdf

Formula	C₁₈H₂₀N₂O
MW	280.37
InChIKey	ZWULXSZHIQVCLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.9505
PSA	39.26
MR	91.5257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.55777
PM7_Total_Energy_ev	-3148.08419
PM7_Electronic_Energy_ev	-23581.93505
PM7_Dipole_Debye	1.00996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	311.71
PM7_COSMO_Volue_cubic_ang	349.76
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.3503602362204723
OPENEYE_Name	3-(1-piperidylmethyl)-9~{H}-carbazol-2-ol
SMILES	c1ccc2c(c1)c3cc(c(cc3[nH]2)O)CN4CCCCC4
Canonical_SMILES	Oc1cc2[nH]c3c(c2cc1CN1CCCCC1)cccc3
InChI	1/C18H20N2O/c21-18-11-17-15(14-6-2-3-7-16(14)19-17)10-13(18)12-20-8-4-1-5-9-20/h2-3,6-7,10-11,19,21H,1,4-5,8-9,12H2
InChI_3D	1S/C18H20N2O/c21-18-11-17-15(14-6-2-3-7-16(14)19-17)10-13(18)12-20-8-4-1-5-9-20/h2-3,6-7,10-11,19,21H,1,4-5,8-9,12H2
AuxInfo	1/0/N:13,1,2,14,15,3,4,16,17,5,6,18,9,7,8,10,11,12,19,20,21/E:(4,5)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;;s13;s13;s14;s15;s9;s10s11;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;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;5.2851,-1.7356,0;2.4666,1.122,0;5.9474,-2.4849,0;5.9234,.1734,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;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;5.6598,-1.4045,0;4.9105,-2.0667,0;2.4659,1.622,0;6.0821,.6476,0;
Duplicates	CHEMBL5196630_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p0.sdf