CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182574_s0_p0 (97625)

Formula C₁₈H₃₁NO₃

MW 309.45

InChIKey HNHHAOUUFVYDEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 3.9928

PSA 61.72

MR 91.9565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.16552

PM7_Total_Energy_ev -3702.22739

PM7_Electronic_Energy_ev -27366.52828

PM7_Dipole_Debye 3.34962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 390.23

PM7_COSMO_Volue_cubic_ang 425.56

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.0115387111729253

OPENEYE_Name 4-[(3~{R})-3-hydroxy-3-(octylamino)propyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CCC(NCCCCCCCC)O)OC)O

Canonical_SMILES CCCCCCCCN[C@@H](CCc1ccc(c(c1)OC)O)O

InChI 1/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3

InChI_3D 1S/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:7,8,10,12,13,14,15,16,1,9,2,11,17,3,4,5,6,18,19,20,21,22/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10;s12;s13;s14;s15;s16;s11;s17s18;s5;s18;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.9521,-8.8056,0;.866,3.5104,0;1.7328,-.0038,0;6.4533,-7.9388,0;2.5981,-.505,0;5.9546,-7.0721,0;5.4559,-6.2053,0;4.9571,-5.3386,0;4.4584,-4.4718,0;3.9596,-3.6051,0;3.4609,-2.7383,0;3.4634,-1.0063,0;2.9621,-1.8716,0;-1.735,2.0001,0;3.9647,-.141,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5187,-9.0549,0;7.3855,-8.5562,0;7.2015,-9.2389,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;6.8867,-7.6894,0;6.02,-8.1882,0;2.3475,-.9377,0;2.8487,-.0724,0;6.388,-6.8227,0;5.5212,-7.3214,0;5.8892,-5.9559,0;5.0225,-6.4547,0;5.3905,-5.0892,0;4.5237,-5.5879,0;4.8917,-4.2224,0;4.025,-4.7212,0;4.393,-3.3557,0;3.5263,-3.8544,0;3.8943,-2.4889,0;3.0275,-2.9877,0;3.896,-1.2569,0;2.4621,-1.8708,0;-2.1673,1.7489,0;4.4647,-.1417,0;

Duplicates ChEBI182574_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.sdf

Formula	C₁₈H₃₁NO₃
MW	309.45
InChIKey	HNHHAOUUFVYDEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	3.9928
PSA	61.72
MR	91.9565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.16552
PM7_Total_Energy_ev	-3702.22739
PM7_Electronic_Energy_ev	-27366.52828
PM7_Dipole_Debye	3.34962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	390.23
PM7_COSMO_Volue_cubic_ang	425.56
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.0115387111729253
OPENEYE_Name	4-[(3~{R})-3-hydroxy-3-(octylamino)propyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CCC(NCCCCCCCC)O)OC)O
Canonical_SMILES	CCCCCCCCN[C@@H](CCc1ccc(c(c1)OC)O)O
InChI	1/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3
InChI_3D	1S/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:7,8,10,12,13,14,15,16,1,9,2,11,17,3,4,5,6,18,19,20,21,22/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10;s12;s13;s14;s15;s16;s11;s17s18;s5;s18;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.9521,-8.8056,0;.866,3.5104,0;1.7328,-.0038,0;6.4533,-7.9388,0;2.5981,-.505,0;5.9546,-7.0721,0;5.4559,-6.2053,0;4.9571,-5.3386,0;4.4584,-4.4718,0;3.9596,-3.6051,0;3.4609,-2.7383,0;3.4634,-1.0063,0;2.9621,-1.8716,0;-1.735,2.0001,0;3.9647,-.141,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5187,-9.0549,0;7.3855,-8.5562,0;7.2015,-9.2389,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;6.8867,-7.6894,0;6.02,-8.1882,0;2.3475,-.9377,0;2.8487,-.0724,0;6.388,-6.8227,0;5.5212,-7.3214,0;5.8892,-5.9559,0;5.0225,-6.4547,0;5.3905,-5.0892,0;4.5237,-5.5879,0;4.8917,-4.2224,0;4.025,-4.7212,0;4.393,-3.3557,0;3.5263,-3.8544,0;3.8943,-2.4889,0;3.0275,-2.9877,0;3.896,-1.2569,0;2.4621,-1.8708,0;-2.1673,1.7489,0;4.4647,-.1417,0;
Duplicates	ChEBI182574_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p0.sdf