CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179287_s0 (95299)

Formula C₂₁H₄₁NO

MW 323.56

InChIKey VRAFLAJRBDTYBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.35

logP 6.274

PSA 20.31

MR 107.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.80708

PM7_Total_Energy_ev -3616.85032

PM7_Electronic_Energy_ev -27903.79944

PM7_Dipole_Debye 4.37832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev 1.618

PM7_COSMO_Area_square_ang 448.09

PM7_COSMO_Volue_cubic_ang 478.35

PM7_Electron_Affinity_ev -1.618

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -3.7375

PM7_Electronigativity_ev 3.7375

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 1.3041645271216507

OPENEYE_Name (14~{R})-14-methyl-1-pyrrolidin-1-yl-hexadecan-1-one

SMILES C(=O)(CCCCCCCCCCCCC(C)CC)N1CCCC1

Canonical_SMILES CC[C@H](CCCCCCCCCCCCC(=O)N1CCCC1)C

InChI 1/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3

InChI_3D 1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:6,7,9,15,14,16,13,17,12,18,11,19,10,2,3,20,8,4,5,21,1,22,23/E:(14,15)(18,19)/rA:64cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s7s9s20;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;13.4782,10.0624,0;11.2463,9.9251,0;1.3645,3.0439,0;12.6129,9.5611,0;2.2298,3.5452,0;3.0951,4.0466,0;3.9603,4.5479,0;4.8256,5.0492,0;5.6908,5.5505,0;6.5561,6.0519,0;7.4214,6.5532,0;8.2866,7.0545,0;9.1519,7.5558,0;10.0171,8.0572,0;10.8824,8.5585,0;11.7477,9.0598,0;.5008,1.5426,0;-.3675,3.0413,0;.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;1.7697,.7476,0;13.2275,10.4951,0;13.7288,9.6298,0;13.9108,10.3131,0;10.8137,9.6744,0;11.679,10.1757,0;10.9957,10.3577,0;1.1139,3.4766,0;1.6152,2.6113,0;12.8636,9.1285,0;12.3623,9.9937,0;1.9791,3.9779,0;2.4805,3.1126,0;2.8444,4.4792,0;3.3457,3.6139,0;3.7097,4.9805,0;4.211,4.1153,0;4.5749,5.4818,0;5.0762,4.6166,0;5.4402,5.9832,0;5.9415,5.1179,0;6.3054,6.4845,0;6.8068,5.6192,0;7.1707,6.9858,0;7.672,6.1206,0;8.036,7.4871,0;8.5373,6.6219,0;8.9012,7.9885,0;9.4025,7.1232,0;9.7665,8.4898,0;10.2678,7.6245,0;10.6317,8.9911,0;11.1331,8.1258,0;11.9983,8.6272,0;

Duplicates ChEBI179287_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.sdf

Formula	C₂₁H₄₁NO
MW	323.56
InChIKey	VRAFLAJRBDTYBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.35
logP	6.274
PSA	20.31
MR	107.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.80708
PM7_Total_Energy_ev	-3616.85032
PM7_Electronic_Energy_ev	-27903.79944
PM7_Dipole_Debye	4.37832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	1.618
PM7_COSMO_Area_square_ang	448.09
PM7_COSMO_Volue_cubic_ang	478.35
PM7_Electron_Affinity_ev	-1.618
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-3.7375
PM7_Electronigativity_ev	3.7375
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	1.3041645271216507
OPENEYE_Name	(14~{R})-14-methyl-1-pyrrolidin-1-yl-hexadecan-1-one
SMILES	C(=O)(CCCCCCCCCCCCC(C)CC)N1CCCC1
Canonical_SMILES	CC[C@H](CCCCCCCCCCCCC(=O)N1CCCC1)C
InChI	1/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3
InChI_3D	1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:6,7,9,15,14,16,13,17,12,18,11,19,10,2,3,20,8,4,5,21,1,22,23/E:(14,15)(18,19)/rA:64cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s7s9s20;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;13.4782,10.0624,0;11.2463,9.9251,0;1.3645,3.0439,0;12.6129,9.5611,0;2.2298,3.5452,0;3.0951,4.0466,0;3.9603,4.5479,0;4.8256,5.0492,0;5.6908,5.5505,0;6.5561,6.0519,0;7.4214,6.5532,0;8.2866,7.0545,0;9.1519,7.5558,0;10.0171,8.0572,0;10.8824,8.5585,0;11.7477,9.0598,0;.5008,1.5426,0;-.3675,3.0413,0;.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;1.7697,.7476,0;13.2275,10.4951,0;13.7288,9.6298,0;13.9108,10.3131,0;10.8137,9.6744,0;11.679,10.1757,0;10.9957,10.3577,0;1.1139,3.4766,0;1.6152,2.6113,0;12.8636,9.1285,0;12.3623,9.9937,0;1.9791,3.9779,0;2.4805,3.1126,0;2.8444,4.4792,0;3.3457,3.6139,0;3.7097,4.9805,0;4.211,4.1153,0;4.5749,5.4818,0;5.0762,4.6166,0;5.4402,5.9832,0;5.9415,5.1179,0;6.3054,6.4845,0;6.8068,5.6192,0;7.1707,6.9858,0;7.672,6.1206,0;8.036,7.4871,0;8.5373,6.6219,0;8.9012,7.9885,0;9.4025,7.1232,0;9.7665,8.4898,0;10.2678,7.6245,0;10.6317,8.9911,0;11.1331,8.1258,0;11.9983,8.6272,0;
Duplicates	ChEBI179287_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179287_s0.sdf