CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101715 (1842)

Formula C₁₅H₁₉NO₂

MW 245.32

InChIKey LJTURPRUPLQPRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0116

PSA 37.38

MR 70.929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.27512

PM7_Total_Energy_ev -2874.76011

PM7_Electronic_Energy_ev -20487.2767

PM7_Dipole_Debye 5.01396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 324.13

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 2.419306483777083

OPENEYE_Name (1~{S},2~{R})-~{N},~{N}-diethyl-2-formyl-1-phenyl-cyclopropanecarboxamide

SMILES c1ccc(cc1)C2(CC2C=O)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)[C@]1(C[C@H]1C=O)c1ccccc1)CC

InChI 1/C15H19NO2/c1-3-16(4-2)14(18)15(10-13(15)11-17)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3

InChI_3D 1S/C15H19NO2/c1-3-16(4-2)14(18)15(10-13(15)11-17)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/t13-,15+/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,5,9,7,6,10,8,11,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s9;s6s8s9s10;;;s12;s13;s8s14s15;d7;d8;s1;s2;s3;s4;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.9874,5.4669,0;-1.7232,4.0655,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-.7779,6.5366,0;-4.0339,5.3542,0;-1.4212,5.771,0;-3.0492,5.1798,0;-2.0645,5.0055,0;1.972,5.2926,0;-2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8167,5.9369,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;-.3951,6.215,0;-1.1606,6.8583,0;-.4562,6.9194,0;-3.9467,5.8465,0;-4.1211,4.8619,0;-4.5262,5.4414,0;-1.804,6.0927,0;-1.0384,5.4494,0;-3.1364,4.6875,0;-2.962,5.6722,0;

Duplicates CHEMBL101715

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.sdf

Formula	C₁₅H₁₉NO₂
MW	245.32
InChIKey	LJTURPRUPLQPRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0116
PSA	37.38
MR	70.929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.27512
PM7_Total_Energy_ev	-2874.76011
PM7_Electronic_Energy_ev	-20487.2767
PM7_Dipole_Debye	5.01396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	324.13
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	2.419306483777083
OPENEYE_Name	(1~{S},2~{R})-~{N},~{N}-diethyl-2-formyl-1-phenyl-cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2(CC2C=O)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@]1(C[C@H]1C=O)c1ccccc1)CC
InChI	1/C15H19NO2/c1-3-16(4-2)14(18)15(10-13(15)11-17)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3
InChI_3D	1S/C15H19NO2/c1-3-16(4-2)14(18)15(10-13(15)11-17)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/t13-,15+/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,5,9,7,6,10,8,11,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s9;s6s8s9s10;;;s12;s13;s8s14s15;d7;d8;s1;s2;s3;s4;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.9874,5.4669,0;-1.7232,4.0655,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-.7779,6.5366,0;-4.0339,5.3542,0;-1.4212,5.771,0;-3.0492,5.1798,0;-2.0645,5.0055,0;1.972,5.2926,0;-2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8167,5.9369,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;-.3951,6.215,0;-1.1606,6.8583,0;-.4562,6.9194,0;-3.9467,5.8465,0;-4.1211,4.8619,0;-4.5262,5.4414,0;-1.804,6.0927,0;-1.0384,5.4494,0;-3.1364,4.6875,0;-2.962,5.6722,0;
Duplicates	CHEMBL101715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101715.sdf