CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100184_p0 (205)

Formula C₁₈H₂₂N₂O₂

MW 298.38

InChIKey SCDIWVGKOSRIOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.3915

PSA 45.33

MR 93.2082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.94151

PM7_Total_Energy_ev -3470.25714

PM7_Electronic_Energy_ev -25865.09216

PM7_Dipole_Debye 4.95881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 341.64

PM7_COSMO_Volue_cubic_ang 373.31

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.5113764504054896

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

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

Canonical_SMILES CCCN1CCC=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

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

AuxInfo 1/0/N:15,16,17,12,9,1,2,18,14,3,4,13,7,10,5,6,8,11,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;-2.5974,-.5038,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;

Duplicates CHEMBL100184_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.sdf

Formula	C₁₈H₂₂N₂O₂
MW	298.38
InChIKey	SCDIWVGKOSRIOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.3915
PSA	45.33
MR	93.2082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.94151
PM7_Total_Energy_ev	-3470.25714
PM7_Electronic_Energy_ev	-25865.09216
PM7_Dipole_Debye	4.95881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	341.64
PM7_COSMO_Volue_cubic_ang	373.31
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.5113764504054896
OPENEYE_Name	methyl 3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCCN(C3)CCC
Canonical_SMILES	CCCN1CCC=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
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
AuxInfo	1/0/N:15,16,17,12,9,1,2,18,14,3,4,13,7,10,5,6,8,11,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;-2.5974,-.5038,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;
Duplicates	CHEMBL100184_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.sdf