CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100184_p7 (206)

Formula C₁₈H₂₃N₂O₂

MW 299.39

InChIKey SCDIWVGKOSRIOY-ZSLPVJPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

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 3.03

logP 3.6057

PSA 46.53

MR 94.1709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.64191

PM7_Total_Energy_ev -3477.7342

PM7_Electronic_Energy_ev -26300.19046

PM7_Dipole_Debye 16.56113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.309

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 343.53

PM7_COSMO_Volue_cubic_ang 377.4

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 11.309

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -7.491

PM7_Electronigativity_ev 7.491

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 7.348753404924044

OPENEYE_Name methyl 3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxylate

SMILES c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCC[NH+](C3)CCC

Canonical_SMILES CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)OC

InChI 1/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3/p+1/fC18H23N2O2/h20H/q+1

InChI_3D 1S/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,17,12,9,1,2,18,14,3,4,13,7,10,5,6,8,11,19,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;;s15;s17;s4s8;s13s14s18;d11;s11s16;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;-2.5974,-.5038,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;

Duplicates CHEMBL100184_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.sdf

Formula	C₁₈H₂₃N₂O₂
MW	299.39
InChIKey	SCDIWVGKOSRIOY-ZSLPVJPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
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	3.03
logP	3.6057
PSA	46.53
MR	94.1709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.64191
PM7_Total_Energy_ev	-3477.7342
PM7_Electronic_Energy_ev	-26300.19046
PM7_Dipole_Debye	16.56113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.309
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	343.53
PM7_COSMO_Volue_cubic_ang	377.4
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	11.309
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-7.491
PM7_Electronigativity_ev	7.491
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	7.348753404924044
OPENEYE_Name	methyl 3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCC[NH+](C3)CCC
Canonical_SMILES	CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)OC
InChI	1/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3/p+1/fC18H23N2O2/h20H/q+1
InChI_3D	1S/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,17,12,9,1,2,18,14,3,4,13,7,10,5,6,8,11,19,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;;s15;s17;s4s8;s13s14s18;d11;s11s16;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;-2.5974,-.5038,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;
Duplicates	CHEMBL100184_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p7.sdf