CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100561_p0 (580)

Formula C₁₇H₂₆N₂O

MW 274.41

InChIKey NMRSWXVEITZBIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.3743

PSA 23.55

MR 83.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.62921

PM7_Total_Energy_ev -3105.81655

PM7_Electronic_Energy_ev -25105.94791

PM7_Dipole_Debye 3.61844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 314.11

PM7_COSMO_Volue_cubic_ang 381.39

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.0385

PM7_Electronigativity_ev 4.0385

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 1.8830945906939152

OPENEYE_Name (1~{S},2~{R})-2-[(dimethylamino)methyl]-~{N},~{N}-diethyl-1-phenyl-cyclopropanecarboxamide

SMILES c1ccc(cc1)C2(CC2CN(C)C)C(=O)N(CC)CC

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

InChI 1/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3

InChI_3D 1S/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/t15-,17+/m0/s1

AuxInfo 1/0/N:11,12,13,14,16,17,1,2,3,4,5,8,15,6,9,7,10,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;;;s9;s11;s12;s7s16s17;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7232,4.0655,0;.344,4.7014,0;.9865,3.9351,0;0,3.7604,0;-.7779,6.5366,0;-4.0339,5.3542,0;3.3681,6.3101,0;4.2341,4.8101,0;2.5021,4.8101,0;-1.4212,5.771,0;-3.0492,5.1798,0;-2.0645,5.0055,0;3.3681,5.3101,0;-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;.6657,5.0842,0;-.0887,4.9518,0;1.1577,3.4653,0;-1.1606,6.8583,0;-.4562,6.9194,0;-.3951,6.215,0;-4.1211,4.8619,0;-3.9467,5.8465,0;-4.5262,5.4414,0;2.8681,6.3101,0;3.8681,6.3101,0;3.3681,6.8101,0;4.4841,5.2431,0;3.9841,4.3771,0;4.6671,4.5601,0;2.7521,4.3771,0;2.2521,5.2431,0;-1.804,6.0927,0;-1.0384,5.4494,0;-3.1364,4.6875,0;-2.962,5.6722,0;

Duplicates CHEMBL100561_p0;CHEMBL257048_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.sdf

Formula	C₁₇H₂₆N₂O
MW	274.41
InChIKey	NMRSWXVEITZBIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.3743
PSA	23.55
MR	83.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.62921
PM7_Total_Energy_ev	-3105.81655
PM7_Electronic_Energy_ev	-25105.94791
PM7_Dipole_Debye	3.61844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	314.11
PM7_COSMO_Volue_cubic_ang	381.39
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.0385
PM7_Electronigativity_ev	4.0385
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	1.8830945906939152
OPENEYE_Name	(1~{S},2~{R})-2-[(dimethylamino)methyl]-~{N},~{N}-diethyl-1-phenyl-cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2(CC2CN(C)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@]1(C[C@H]1CN(C)C)c1ccccc1)CC
InChI	1/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3
InChI_3D	1S/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/t15-,17+/m0/s1
AuxInfo	1/0/N:11,12,13,14,16,17,1,2,3,4,5,8,15,6,9,7,10,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;;;s9;s11;s12;s7s16s17;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7232,4.0655,0;.344,4.7014,0;.9865,3.9351,0;0,3.7604,0;-.7779,6.5366,0;-4.0339,5.3542,0;3.3681,6.3101,0;4.2341,4.8101,0;2.5021,4.8101,0;-1.4212,5.771,0;-3.0492,5.1798,0;-2.0645,5.0055,0;3.3681,5.3101,0;-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;.6657,5.0842,0;-.0887,4.9518,0;1.1577,3.4653,0;-1.1606,6.8583,0;-.4562,6.9194,0;-.3951,6.215,0;-4.1211,4.8619,0;-3.9467,5.8465,0;-4.5262,5.4414,0;2.8681,6.3101,0;3.8681,6.3101,0;3.3681,6.8101,0;4.4841,5.2431,0;3.9841,4.3771,0;4.6671,4.5601,0;2.7521,4.3771,0;2.2521,5.2431,0;-1.804,6.0927,0;-1.0384,5.4494,0;-3.1364,4.6875,0;-2.962,5.6722,0;
Duplicates	CHEMBL100561_p0;CHEMBL257048_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p0.sdf