CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193569_p7 (2536075)

Formula C₁₆H₁₈NO₂

MW 256.32

InChIKey JMJIPGXBNWRZHX-KRQXWLMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9048

PSA 44.9

MR 81.1297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.57857

PM7_Total_Energy_ev -2978.22373

PM7_Electronic_Energy_ev -21524.5041

PM7_Dipole_Debye 10.20032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 274.95

PM7_COSMO_Volue_cubic_ang 316.96

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 8.008186893203883

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

SMILES c1ccc2c(c1)-c3cc(c(cc3C[NH+](CC2)C)O)O

Canonical_SMILES C[N@@H+]1CCc2ccccc2c2c(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/p+1/fC16H18NO2/h17H/q+1

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/p+1

AuxInfo 1/1/N:16,2,1,4,3,13,15,6,5,14,9,10,7,8,12,11,17,19,18/F:m/rA:37cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s17;/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;3.0908,-4.6892,0;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;3.5908,-4.6892,0;2.5908,-4.6892,0;3.0908,-5.1892,0;2.8989,2.1428,0;5.064,1.3928,0;3.5737,-3.0686,0;

Duplicates CHEMBL5193569_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.sdf

Formula	C₁₆H₁₈NO₂
MW	256.32
InChIKey	JMJIPGXBNWRZHX-KRQXWLMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9048
PSA	44.9
MR	81.1297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.57857
PM7_Total_Energy_ev	-2978.22373
PM7_Electronic_Energy_ev	-21524.5041
PM7_Dipole_Debye	10.20032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	274.95
PM7_COSMO_Volue_cubic_ang	316.96
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	8.008186893203883
OPENEYE_Name	(9~{R})-9-methyl-9-azoniatricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,5-diol
SMILES	c1ccc2c(c1)-c3cc(c(cc3C[NH+](CC2)C)O)O
Canonical_SMILES	C[N@@H+]1CCc2ccccc2c2c(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/p+1/fC16H18NO2/h17H/q+1
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/p+1
AuxInfo	1/1/N:16,2,1,4,3,13,15,6,5,14,9,10,7,8,12,11,17,19,18/F:m/rA:37cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s17;/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;3.0908,-4.6892,0;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;3.5908,-4.6892,0;2.5908,-4.6892,0;3.0908,-5.1892,0;2.8989,2.1428,0;5.064,1.3928,0;3.5737,-3.0686,0;
Duplicates	CHEMBL5193569_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193569_p7.sdf