CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193569_p0 (2536074)

Formula C₁₆H₁₇NO₂

MW 255.32

InChIKey JMJIPGXBNWRZHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.6906

PSA 43.7

MR 80.167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.23899

PM7_Total_Energy_ev -2970.84088

PM7_Electronic_Energy_ev -21131.31749

PM7_Dipole_Debye 3.82207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 272.79

PM7_COSMO_Volue_cubic_ang 312.39

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.258283472057075

OPENEYE_Name (9~{R})-9-methyl-9-azatricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,5-diol

SMILES c1ccc2c(c1)-c3cc(c(cc3CN(CC2)C)O)O

Canonical_SMILES CN1CCc2ccccc2c2c(C1)cc(O)c(c2)O

InChI 1/C16H17NO2/c1-17-7-6-11-4-2-3-5-13(11)14-9-16(19)15(18)8-12(14)10-17/h2-5,8-9,18-19H,6-7,10H2,1H3

InChI_3D 1S/C16H17NO2/c1-17-7-6-11-4-2-3-5-13(11)14-9-16(19)15(18)8-12(14)10-17/h2-5,8-9,18-19H,6-7,10H2,1H3

AuxInfo 1/0/N:16,2,1,4,3,13,15,6,5,14,9,10,7,8,12,11,17,19,18/rA:36cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s6d11;s9;s10;s13;;s14s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.4659,.3928,0;4.198,-.6072,0;1.5,-.866,0;2.4659,-.6072,0;1,-1.7321,0;3.332,-1.1072,0;3.332,.8928,0;4.198,.3928,0;1.2588,-2.698,0;3.5908,-2.0731,0;2.1248,-3.198,0;3.6995,-3.7325,0;3.0908,-2.9392,0;3.332,1.8928,0;5.064,.8928,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.0329,.6428,0;4.631,-.8572,0;1.1294,-3.1809,0;.7588,-2.698,0;4.0238,-1.8231,0;3.9443,-2.4267,0;2.3748,-3.631,0;1.7713,-3.5515,0;4.0962,-3.4281,0;3.3029,-4.0369,0;4.0039,-4.1292,0;2.8989,2.1428,0;5.064,1.3928,0;

Duplicates CHEMBL5193569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.sdf

Formula	C₁₆H₁₇NO₂
MW	255.32
InChIKey	JMJIPGXBNWRZHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.6906
PSA	43.7
MR	80.167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.23899
PM7_Total_Energy_ev	-2970.84088
PM7_Electronic_Energy_ev	-21131.31749
PM7_Dipole_Debye	3.82207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	272.79
PM7_COSMO_Volue_cubic_ang	312.39
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.258283472057075
OPENEYE_Name	(9~{R})-9-methyl-9-azatricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,5-diol
SMILES	c1ccc2c(c1)-c3cc(c(cc3CN(CC2)C)O)O
Canonical_SMILES	CN1CCc2ccccc2c2c(C1)cc(O)c(c2)O
InChI	1/C16H17NO2/c1-17-7-6-11-4-2-3-5-13(11)14-9-16(19)15(18)8-12(14)10-17/h2-5,8-9,18-19H,6-7,10H2,1H3
InChI_3D	1S/C16H17NO2/c1-17-7-6-11-4-2-3-5-13(11)14-9-16(19)15(18)8-12(14)10-17/h2-5,8-9,18-19H,6-7,10H2,1H3
AuxInfo	1/0/N:16,2,1,4,3,13,15,6,5,14,9,10,7,8,12,11,17,19,18/rA:36cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s6d11;s9;s10;s13;;s14s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.4659,.3928,0;4.198,-.6072,0;1.5,-.866,0;2.4659,-.6072,0;1,-1.7321,0;3.332,-1.1072,0;3.332,.8928,0;4.198,.3928,0;1.2588,-2.698,0;3.5908,-2.0731,0;2.1248,-3.198,0;3.6995,-3.7325,0;3.0908,-2.9392,0;3.332,1.8928,0;5.064,.8928,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.0329,.6428,0;4.631,-.8572,0;1.1294,-3.1809,0;.7588,-2.698,0;4.0238,-1.8231,0;3.9443,-2.4267,0;2.3748,-3.631,0;1.7713,-3.5515,0;4.0962,-3.4281,0;3.3029,-4.0369,0;4.0039,-4.1292,0;2.8989,2.1428,0;5.064,1.3928,0;
Duplicates	CHEMBL5193569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p0.sdf