CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31510_m2 (9503)

Formula C₂₀H₃₈NO₂

MW 324.53

InChIKey GDMZQNKKYVYOBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.4027

PSA 26.3

MR 97.6854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.56248

PM7_Total_Energy_ev -3741.48619

PM7_Electronic_Energy_ev -34328.8635

PM7_Dipole_Debye 14.11145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.034

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 368.38

PM7_COSMO_Volue_cubic_ang 460

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 13.034

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -8.3525

PM7_Electronigativity_ev 8.3525

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 7.451058020933462

OPENEYE_Name 2-(2,2-dicyclopentylacetyl)oxyethyl-triethyl-ammonium

SMILES C(=O)(C(C1CCCC1)C2CCCC2)OCC[N+](CC)(CC)CC

Canonical_SMILES CC[N+](CCOC(=O)C(C1CCCC1)C1CCCC1)(CC)CC

InChI 1/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1

InChI_3D 1S/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1

AuxInfo 1/0/N:12,13,14,15,16,17,2,3,4,5,6,7,8,9,18,19,10,11,20,1,21,22,23/E:(1,2,3)(4,5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:21+1/rA:61nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s3;s4;s5;s6s7;s8s9;;;;s12;s13;s14;;s18;s1s10s11;s15s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-3.3132,1.1549,0;;.3117,.9519,0;-4.676,-2.0784,0;-5.5914,-1.6719,0;-1.0014,0,0;-.5007,1.5426,0;-4.005,-1.335,0;-5.4856,-.6731,0;-1.3079,.9519,0;-4.5062,-.4697,0;-4.7557,6.5326,0;-5.771,3.8926,0;-2.1158,5.5173,0;-4.3496,5.6188,0;-4.8572,4.2988,0;-3.0296,5.1111,0;-3.5372,3.7912,0;-3.1311,2.8774,0;-2.9071,.2411,0;-3.9434,4.705,0;-4.3077,1.2601,0;-2.7249,1.9636,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-4.9259,-2.5114,0;-4.2716,-2.3725,0;-6.0805,-1.5678,0;-5.7458,-2.1475,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-3.6706,-1.7067,0;-3.6006,-1.0409,0;-5.5361,-.1756,0;-5.9856,-.672,0;-1.5585,1.3846,0;-4.6594,.0063,0;-5.2126,6.3295,0;-4.2988,6.7356,0;-4.9588,6.9895,0;-5.9741,4.3495,0;-5.5679,3.4357,0;-6.2279,3.6896,0;-1.9127,5.0604,0;-2.3189,5.9742,0;-1.6589,5.7204,0;-4.8065,5.4157,0;-3.8927,5.8218,0;-4.6541,3.8419,0;-5.0603,4.7557,0;-3.2327,5.568,0;-2.8265,4.6542,0;-3.0803,3.9942,0;-3.9941,3.5881,0;-3.588,2.6743,0;-2.6742,3.0804,0;-2.704,-.2158,0;

Duplicates ChEBI31510_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.sdf

Formula	C₂₀H₃₈NO₂
MW	324.53
InChIKey	GDMZQNKKYVYOBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.4027
PSA	26.3
MR	97.6854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.56248
PM7_Total_Energy_ev	-3741.48619
PM7_Electronic_Energy_ev	-34328.8635
PM7_Dipole_Debye	14.11145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.034
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	368.38
PM7_COSMO_Volue_cubic_ang	460
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	13.034
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-8.3525
PM7_Electronigativity_ev	8.3525
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	7.451058020933462
OPENEYE_Name	2-(2,2-dicyclopentylacetyl)oxyethyl-triethyl-ammonium
SMILES	C(=O)(C(C1CCCC1)C2CCCC2)OCC[N+](CC)(CC)CC
Canonical_SMILES	CC[N+](CCOC(=O)C(C1CCCC1)C1CCCC1)(CC)CC
InChI	1/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1
InChI_3D	1S/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1
AuxInfo	1/0/N:12,13,14,15,16,17,2,3,4,5,6,7,8,9,18,19,10,11,20,1,21,22,23/E:(1,2,3)(4,5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:21+1/rA:61nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s3;s4;s5;s6s7;s8s9;;;;s12;s13;s14;;s18;s1s10s11;s15s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-3.3132,1.1549,0;;.3117,.9519,0;-4.676,-2.0784,0;-5.5914,-1.6719,0;-1.0014,0,0;-.5007,1.5426,0;-4.005,-1.335,0;-5.4856,-.6731,0;-1.3079,.9519,0;-4.5062,-.4697,0;-4.7557,6.5326,0;-5.771,3.8926,0;-2.1158,5.5173,0;-4.3496,5.6188,0;-4.8572,4.2988,0;-3.0296,5.1111,0;-3.5372,3.7912,0;-3.1311,2.8774,0;-2.9071,.2411,0;-3.9434,4.705,0;-4.3077,1.2601,0;-2.7249,1.9636,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-4.9259,-2.5114,0;-4.2716,-2.3725,0;-6.0805,-1.5678,0;-5.7458,-2.1475,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-3.6706,-1.7067,0;-3.6006,-1.0409,0;-5.5361,-.1756,0;-5.9856,-.672,0;-1.5585,1.3846,0;-4.6594,.0063,0;-5.2126,6.3295,0;-4.2988,6.7356,0;-4.9588,6.9895,0;-5.9741,4.3495,0;-5.5679,3.4357,0;-6.2279,3.6896,0;-1.9127,5.0604,0;-2.3189,5.9742,0;-1.6589,5.7204,0;-4.8065,5.4157,0;-3.8927,5.8218,0;-4.6541,3.8419,0;-5.0603,4.7557,0;-3.2327,5.568,0;-2.8265,4.6542,0;-3.0803,3.9942,0;-3.9941,3.5881,0;-3.588,2.6743,0;-2.6742,3.0804,0;-2.704,-.2158,0;
Duplicates	ChEBI31510_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31510_m2.sdf