CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193536 (2536039)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey UVJVCYAYXTVDLY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.0874

PSA 41.99

MR 89.0587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.31137

PM7_Total_Energy_ev -3297.61096

PM7_Electronic_Energy_ev -25403.34883

PM7_Dipole_Debye 3.41124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 328.67

PM7_COSMO_Volue_cubic_ang 388.04

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.906219242814003

OPENEYE_Name ~{N}-propyl-1-[4-(4-pyridyl)phenyl]cyclobutanecarboxamide

SMILES c1cc(ccc1c2ccncc2)C3(CCC3)C(=O)NCCC

Canonical_SMILES CCCNC(=O)C1(CCC1)c1ccc(cc1)c1ccncc1

InChI 1/C19H22N2O/c1-2-12-21-18(22)19(10-3-11-19)17-6-4-15(5-7-17)16-8-13-20-14-9-16/h4-9,13-14H,2-3,10-12H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N2O/c1-2-12-21-18(22)19(10-3-11-19)17-6-4-15(5-7-17)16-8-13-20-14-9-16/h4-9,13-14H,2-3,10-12H2,1H3,(H,21,22)

AuxInfo 1/1/N:17,18,13,1,2,3,4,5,6,14,15,19,7,8,9,10,11,12,16,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;;;s13;s13;s11s12s14s15;;s17;s18;s7d8;s12s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;1.75,-4.0104,0;-1,-5.0104,0;-1,-4.0104,0;0,-5.0104,0;0,-4.0104,0;5.25,-4.8764,0;4.25,-4.8764,0;3.25,-4.8764,0;0,2.0104,0;2.25,-4.8764,0;2.25,-3.1444,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-5.5104,0;-1.5,-5.0104,0;-1.5,-4.0104,0;-1,-3.5104,0;.5,-5.0104,0;0,-5.5104,0;5.25,-5.3764,0;5.25,-4.3764,0;5.75,-4.8764,0;4.25,-4.3764,0;4.25,-5.3764,0;3.25,-4.3764,0;3.25,-5.3764,0;2,-5.3094,0;

Duplicates CHEMBL5193536

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	UVJVCYAYXTVDLY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.0874
PSA	41.99
MR	89.0587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.31137
PM7_Total_Energy_ev	-3297.61096
PM7_Electronic_Energy_ev	-25403.34883
PM7_Dipole_Debye	3.41124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	328.67
PM7_COSMO_Volue_cubic_ang	388.04
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.906219242814003
OPENEYE_Name	~{N}-propyl-1-[4-(4-pyridyl)phenyl]cyclobutanecarboxamide
SMILES	c1cc(ccc1c2ccncc2)C3(CCC3)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)C1(CCC1)c1ccc(cc1)c1ccncc1
InChI	1/C19H22N2O/c1-2-12-21-18(22)19(10-3-11-19)17-6-4-15(5-7-17)16-8-13-20-14-9-16/h4-9,13-14H,2-3,10-12H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N2O/c1-2-12-21-18(22)19(10-3-11-19)17-6-4-15(5-7-17)16-8-13-20-14-9-16/h4-9,13-14H,2-3,10-12H2,1H3,(H,21,22)
AuxInfo	1/1/N:17,18,13,1,2,3,4,5,6,14,15,19,7,8,9,10,11,12,16,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;;;s13;s13;s11s12s14s15;;s17;s18;s7d8;s12s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;1.75,-4.0104,0;-1,-5.0104,0;-1,-4.0104,0;0,-5.0104,0;0,-4.0104,0;5.25,-4.8764,0;4.25,-4.8764,0;3.25,-4.8764,0;0,2.0104,0;2.25,-4.8764,0;2.25,-3.1444,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-5.5104,0;-1.5,-5.0104,0;-1.5,-4.0104,0;-1,-3.5104,0;.5,-5.0104,0;0,-5.5104,0;5.25,-5.3764,0;5.25,-4.3764,0;5.75,-4.8764,0;4.25,-4.3764,0;4.25,-5.3764,0;3.25,-4.3764,0;3.25,-5.3764,0;2,-5.3094,0;
Duplicates	CHEMBL5193536
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193536.sdf