CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181013_s0_p0 (96733)

Formula C₂₁H₃₅NO₂

MW 333.51

InChIKey RNCWKUCWPBNWOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.6832

PSA 52.49

MR 104.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.7264

PM7_Total_Energy_ev -3829.31374

PM7_Electronic_Energy_ev -31846.2473

PM7_Dipole_Debye 2.40535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 411.71

PM7_COSMO_Volue_cubic_ang 476.09

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.3663089921711324

OPENEYE_Name 4-[(~{E},2~{S},3~{R},8~{R},10~{R})-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol

SMILES c1cc(ccc1CC(C(CCC=CC(C)CC(C)CC)O)NC)O

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

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/b8-6+/t16-,17+,20+,21-/m1/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,-2.866,0;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;-1.933,-2.616,0;-1.067,-3.116,0;-1.75,-3.299,0;.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;-1.25,-1.567,0;-.433,3.2604,0;1.25,-3.433,0;

Duplicates ChEBI181013_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.sdf

Formula	C₂₁H₃₅NO₂
MW	333.51
InChIKey	RNCWKUCWPBNWOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.6832
PSA	52.49
MR	104.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.7264
PM7_Total_Energy_ev	-3829.31374
PM7_Electronic_Energy_ev	-31846.2473
PM7_Dipole_Debye	2.40535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	411.71
PM7_COSMO_Volue_cubic_ang	476.09
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.3663089921711324
OPENEYE_Name	4-[(~{E},2~{S},3~{R},8~{R},10~{R})-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
SMILES	c1cc(ccc1CC(C(CCC=CC(C)CC(C)CC)O)NC)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C/CC[C@H]([C@H](Cc1ccc(cc1)O)NC)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
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/b8-6+/t16-,17+,20+,21-/m1/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,-2.866,0;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;-1.933,-2.616,0;-1.067,-3.116,0;-1.75,-3.299,0;.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;-1.25,-1.567,0;-.433,3.2604,0;1.25,-3.433,0;
Duplicates	ChEBI181013_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181013_s0_p0.sdf