CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101646_s0_p7 (1758)

Formula C₁₈H₂₃N₂O

MW 283.39

InChIKey ABWIEWBRXMOWNZ-DGHTYJCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.1917

PSA 24.75

MR 93.0037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.93696

PM7_Total_Energy_ev -3181.50612

PM7_Electronic_Energy_ev -26049.52

PM7_Dipole_Debye 5.94921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.343

PM7_LUMO_Energy_ev -3.393

PM7_COSMO_Area_square_ang 295.53

PM7_COSMO_Volue_cubic_ang 370.77

PM7_Electron_Affinity_ev 3.393

PM7_Ionization_Energy_ev 12.343

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -7.868

PM7_Electronigativity_ev 7.868

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 6.916807150837989

OPENEYE_Name (3~{S})-3-phenyl-1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)C(CC2)c3ccccc3

Canonical_SMILES O=C1N(CC[C@H]1c1ccccc1)CC#CC[NH+]1CCCC1

InChI 1/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2/p+1/fC18H23N2O/h19H/q+1

InChI_3D 1S/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:3,4,5,10,11,2,1,6,7,12,13,14,18,17,15,8,16,9,20,19,21/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;s10;s11;s12;s8s9s12;s1;s2;s9s15s17;s13s14s18;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;.8954,8.103,0;.1516,8.7736,0;;.4857,7.1908,0;-.7173,8.2754,0;.3118,.9518,0;-1.0015,0,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5095,7.2926,0;-2.2592,1.2604,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;1.1899,8.507,0;1.3278,7.8519,0;-.1414,9.1787,0;.5236,9.1076,0;.4889,-.1047,0;-.0527,-.4972,0;.961,7.0357,0;.3821,6.7017,0;-1.1931,8.1217,0;-.9196,8.7327,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-1.0067,7.2402,0;

Duplicates CHEMBL101646_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.sdf

Formula	C₁₈H₂₃N₂O
MW	283.39
InChIKey	ABWIEWBRXMOWNZ-DGHTYJCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.1917
PSA	24.75
MR	93.0037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.93696
PM7_Total_Energy_ev	-3181.50612
PM7_Electronic_Energy_ev	-26049.52
PM7_Dipole_Debye	5.94921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.343
PM7_LUMO_Energy_ev	-3.393
PM7_COSMO_Area_square_ang	295.53
PM7_COSMO_Volue_cubic_ang	370.77
PM7_Electron_Affinity_ev	3.393
PM7_Ionization_Energy_ev	12.343
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-7.868
PM7_Electronigativity_ev	7.868
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	6.916807150837989
OPENEYE_Name	(3~{S})-3-phenyl-1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)C(CC2)c3ccccc3
Canonical_SMILES	O=C1N(CC[C@H]1c1ccccc1)CC#CC[NH+]1CCCC1
InChI	1/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2/p+1/fC18H23N2O/h19H/q+1
InChI_3D	1S/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:3,4,5,10,11,2,1,6,7,12,13,14,18,17,15,8,16,9,20,19,21/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;s10;s11;s12;s8s9s12;s1;s2;s9s15s17;s13s14s18;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;.8954,8.103,0;.1516,8.7736,0;;.4857,7.1908,0;-.7173,8.2754,0;.3118,.9518,0;-1.0015,0,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5095,7.2926,0;-2.2592,1.2604,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;1.1899,8.507,0;1.3278,7.8519,0;-.1414,9.1787,0;.5236,9.1076,0;.4889,-.1047,0;-.0527,-.4972,0;.961,7.0357,0;.3821,6.7017,0;-1.1931,8.1217,0;-.9196,8.7327,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-1.0067,7.2402,0;
Duplicates	CHEMBL101646_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p7.sdf