CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108411_p0 (8993)

Formula C₁₁H₁₈N₂O

MW 194.28

InChIKey CPIUMVHVTRAEHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.31

logP 0.5002

PSA 23.55

MR 60.946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.77146

PM7_Total_Energy_ev -2260.65768

PM7_Electronic_Energy_ev -14165.21901

PM7_Dipole_Debye 3.4115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 1.334

PM7_COSMO_Area_square_ang 247.94

PM7_COSMO_Volue_cubic_ang 270.07

PM7_Electron_Affinity_ev -1.334

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 10.169

PM7_Global_Hardness_ev 5.0845

PM7_Global_Softness_ev 0.1966761726816796

PM7_Chemical_Potential_ev -3.7505

PM7_Electronigativity_ev 3.7505

PM7_Back_Donation_Energy_ev -1.271125

PM7_Electrophilicity_ev 1.3832481315763596

OPENEYE_Name 1-[(2~{S})-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone

SMILES C(#CCN(C)C)C1CCCN1C(=O)C

Canonical_SMILES CN(CC#C[C@@H]1CCCN1C(=O)C)C

InChI 1/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3

InChI_3D 1S/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,10,2,4,1,5,11,6,3,7,13,12,14/E:(2,3)/rA:32cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;s2;s3s6s7;s9s10s11;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;

Duplicates CHEMBL108411_p0;CHEMBL323032_s0_p0;CHEMBL2111698_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.sdf

Formula	C₁₁H₁₈N₂O
MW	194.28
InChIKey	CPIUMVHVTRAEHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.31
logP	0.5002
PSA	23.55
MR	60.946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.77146
PM7_Total_Energy_ev	-2260.65768
PM7_Electronic_Energy_ev	-14165.21901
PM7_Dipole_Debye	3.4115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	1.334
PM7_COSMO_Area_square_ang	247.94
PM7_COSMO_Volue_cubic_ang	270.07
PM7_Electron_Affinity_ev	-1.334
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	10.169
PM7_Global_Hardness_ev	5.0845
PM7_Global_Softness_ev	0.1966761726816796
PM7_Chemical_Potential_ev	-3.7505
PM7_Electronigativity_ev	3.7505
PM7_Back_Donation_Energy_ev	-1.271125
PM7_Electrophilicity_ev	1.3832481315763596
OPENEYE_Name	1-[(2~{S})-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone
SMILES	C(#CCN(C)C)C1CCCN1C(=O)C
Canonical_SMILES	CN(CC#C[C@@H]1CCCN1C(=O)C)C
InChI	1/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3
InChI_3D	1S/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,10,2,4,1,5,11,6,3,7,13,12,14/E:(2,3)/rA:32cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;s2;s3s6s7;s9s10s11;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;
Duplicates	CHEMBL108411_p0;CHEMBL323032_s0_p0;CHEMBL2111698_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p0.sdf