CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196630_p7 (2539444)

Formula C₁₈H₂₁N₂O

MW 281.38

InChIKey ZWULXSZHIQVCLK-HXYVLOGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.1647

PSA 40.46

MR 92.4884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.29697

PM7_Total_Energy_ev -3156.00453

PM7_Electronic_Energy_ev -24024.69163

PM7_Dipole_Debye 9.63869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.197

PM7_LUMO_Energy_ev -3.468

PM7_COSMO_Area_square_ang 308.78

PM7_COSMO_Volue_cubic_ang 351.82

PM7_Electron_Affinity_ev 3.468

PM7_Ionization_Energy_ev 11.197

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -7.3325

PM7_Electronigativity_ev 7.3325

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 6.956340567990685

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

SMILES c1ccc2c(c1)c3cc(c(cc3[nH]2)O)C[NH+]4CCCCC4

Canonical_SMILES Oc1cc2[nH]c3c(c2cc1C[NH+]1CCCCC1)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/p+1/fC18H21N2O/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;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;5.2851,-1.7356,0;2.4666,1.122,0;6.4441,-3.0469,0;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;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;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 CHEMBL5196630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.sdf

Formula	C₁₈H₂₁N₂O
MW	281.38
InChIKey	ZWULXSZHIQVCLK-HXYVLOGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.1647
PSA	40.46
MR	92.4884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.29697
PM7_Total_Energy_ev	-3156.00453
PM7_Electronic_Energy_ev	-24024.69163
PM7_Dipole_Debye	9.63869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.197
PM7_LUMO_Energy_ev	-3.468
PM7_COSMO_Area_square_ang	308.78
PM7_COSMO_Volue_cubic_ang	351.82
PM7_Electron_Affinity_ev	3.468
PM7_Ionization_Energy_ev	11.197
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-7.3325
PM7_Electronigativity_ev	7.3325
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	6.956340567990685
OPENEYE_Name	3-(piperidin-1-ium-1-ylmethyl)-9~{H}-carbazol-2-ol
SMILES	c1ccc2c(c1)c3cc(c(cc3[nH]2)O)C[NH+]4CCCCC4
Canonical_SMILES	Oc1cc2[nH]c3c(c2cc1C[NH+]1CCCCC1)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/p+1/fC18H21N2O/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;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;5.2851,-1.7356,0;2.4666,1.122,0;6.4441,-3.0469,0;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;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;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	CHEMBL5196630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196630_p7.sdf