CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181013_s0_p7 (96734)

Formula C₂₁H₃₆NO₂

MW 334.52

InChIKey RNCWKUCWPBNWOH-DJJKZUFXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.2661

PSA 57.07

MR 105.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.70321

PM7_Total_Energy_ev -3836.71978

PM7_Electronic_Energy_ev -32229.7446

PM7_Dipole_Debye 15.23677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.087

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 413.69

PM7_COSMO_Volue_cubic_ang 477.79

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 12.087

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -7.782

PM7_Electronigativity_ev 7.782

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 7.0336264808362365

OPENEYE_Name [(~{E},1~{S},2~{R},7~{R},9~{R})-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-undec-5-enyl]-methyl-ammonium

SMILES c1cc(ccc1CC(C(CCC=CC(C)CC(C)CC)O)[NH2+]C)O

Canonical_SMILES CC[C@H](C[C@H](/C=C/CC[C@H]([C@H](Cc1ccc(cc1)O)[NH2+]C)O)C)C

InChI 1/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/p+1/fC21H36NO2/h22H/q+1

InChI_3D 1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/p+1/b8-6+/t16-,17+,20+,21-/m1/s1

AuxInfo 1/1/N:9,11,10,12,15,7,14,8,16,1,2,3,4,17,13,19,18,5,6,20,21,22,23,24/E:(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;;;s5;s7;s9;s14;;s8s10s17;s11s15s17;s13;s16s20;s12s20;s6;s21;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-6,0;.866,-6.5,0;4.866,-7.5,0;-.134,-7.5,0;2.866,-8.5,0;-2,-2,0;0,-1,0;0,-5,0;3.866,-7.5,0;0,-4,0;1.866,-7.5,0;.866,-7.5,0;2.866,-7.5,0;0,-2,0;0,-3,0;-1,-2,0;0,3.0104,0;1,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-6.25,0;1.299,-6.25,0;4.866,-8,0;4.866,-7,0;5.366,-7.5,0;-.134,-7,0;-.134,-8,0;-.634,-7.5,0;2.366,-8.5,0;3.366,-8.5,0;2.866,-9,0;-2,-1.5,0;-2,-2.5,0;-2.5,-2,0;.5,-1,0;-.5,-1,0;.5,-5,0;-.5,-5,0;3.866,-7,0;3.866,-8,0;.5,-4,0;-.5,-4,0;1.866,-8,0;1.866,-7,0;.866,-8,0;2.866,-7,0;.5,-2,0;-.5,-3,0;-1,-2.5,0;-.433,3.2604,0;1.25,-3.433,0;-1,-1.5,0;

Duplicates ChEBI181013_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.sdf

Formula	C₂₁H₃₆NO₂
MW	334.52
InChIKey	RNCWKUCWPBNWOH-DJJKZUFXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.2661
PSA	57.07
MR	105.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.70321
PM7_Total_Energy_ev	-3836.71978
PM7_Electronic_Energy_ev	-32229.7446
PM7_Dipole_Debye	15.23677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.087
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	413.69
PM7_COSMO_Volue_cubic_ang	477.79
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	12.087
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-7.782
PM7_Electronigativity_ev	7.782
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	7.0336264808362365
OPENEYE_Name	[(~{E},1~{S},2~{R},7~{R},9~{R})-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-undec-5-enyl]-methyl-ammonium
SMILES	c1cc(ccc1CC(C(CCC=CC(C)CC(C)CC)O)[NH2+]C)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C/CC[C@H]([C@H](Cc1ccc(cc1)O)[NH2+]C)O)C)C
InChI	1/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/p+1/fC21H36NO2/h22H/q+1
InChI_3D	1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/p+1/b8-6+/t16-,17+,20+,21-/m1/s1
AuxInfo	1/1/N:9,11,10,12,15,7,14,8,16,1,2,3,4,17,13,19,18,5,6,20,21,22,23,24/E:(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;;;s5;s7;s9;s14;;s8s10s17;s11s15s17;s13;s16s20;s12s20;s6;s21;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-6,0;.866,-6.5,0;4.866,-7.5,0;-.134,-7.5,0;2.866,-8.5,0;-2,-2,0;0,-1,0;0,-5,0;3.866,-7.5,0;0,-4,0;1.866,-7.5,0;.866,-7.5,0;2.866,-7.5,0;0,-2,0;0,-3,0;-1,-2,0;0,3.0104,0;1,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-6.25,0;1.299,-6.25,0;4.866,-8,0;4.866,-7,0;5.366,-7.5,0;-.134,-7,0;-.134,-8,0;-.634,-7.5,0;2.366,-8.5,0;3.366,-8.5,0;2.866,-9,0;-2,-1.5,0;-2,-2.5,0;-2.5,-2,0;.5,-1,0;-.5,-1,0;.5,-5,0;-.5,-5,0;3.866,-7,0;3.866,-8,0;.5,-4,0;-.5,-4,0;1.866,-8,0;1.866,-7,0;.866,-8,0;2.866,-7,0;.5,-2,0;-.5,-3,0;-1,-2.5,0;-.433,3.2604,0;1.25,-3.433,0;-1,-1.5,0;
Duplicates	ChEBI181013_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p7.sdf