CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100888_s0_p0 (930)

Formula C₁₉H₃₃NO₃

MW 323.47

InChIKey UJWZZRMCHWJDLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.7409

PSA 75.71

MR 95.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.56891

PM7_Total_Energy_ev -3851.92039

PM7_Electronic_Energy_ev -28890.73845

PM7_Dipole_Debye 3.86383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 405.03

PM7_COSMO_Volue_cubic_ang 441.73

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.082853260264827

OPENEYE_Name (2~{R})-2-amino-2-[2-(4-heptoxyphenyl)ethyl]butane-1,4-diol

SMILES c1cc(ccc1CCC(CCO)(CO)N)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)CC[C@@](CCO)(CO)N

InChI 1/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3

InChI_3D 1S/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:7,9,11,12,13,14,1,2,3,4,8,10,15,17,16,18,5,6,19,20,21,22,23/E:(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;s14;s15;;s10s15s18;s19;s17;s18;s6s16;s1;s2;s3;s4;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;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;-1,-3,0;.866,3.5104,0;-2,-3,0;1,-3,0;0,-3,0;0,-4,0;-3,-3,0;2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-.5,-1,0;.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;-.5,-2,0;.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.5,0;-2,-3.5,0;1,-3.5,0;1,-2.5,0;-.433,-4.25,0;.433,-4.25,0;-3.25,-2.567,0;2.25,-3.433,0;

Duplicates CHEMBL100888_s0_p0;CHEMBL542681_m2_p0;CHEMBL554884_m2_p0;CHEMBL1191566_p0;CHEMBL1195576_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.sdf

Formula	C₁₉H₃₃NO₃
MW	323.47
InChIKey	UJWZZRMCHWJDLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.7409
PSA	75.71
MR	95.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.56891
PM7_Total_Energy_ev	-3851.92039
PM7_Electronic_Energy_ev	-28890.73845
PM7_Dipole_Debye	3.86383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	405.03
PM7_COSMO_Volue_cubic_ang	441.73
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.082853260264827
OPENEYE_Name	(2~{R})-2-amino-2-[2-(4-heptoxyphenyl)ethyl]butane-1,4-diol
SMILES	c1cc(ccc1CCC(CCO)(CO)N)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)CC[C@@](CCO)(CO)N
InChI	1/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3
InChI_3D	1S/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:7,9,11,12,13,14,1,2,3,4,8,10,15,17,16,18,5,6,19,20,21,22,23/E:(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;s14;s15;;s10s15s18;s19;s17;s18;s6s16;s1;s2;s3;s4;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;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;-1,-3,0;.866,3.5104,0;-2,-3,0;1,-3,0;0,-3,0;0,-4,0;-3,-3,0;2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-.5,-1,0;.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;-.5,-2,0;.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.5,0;-2,-3.5,0;1,-3.5,0;1,-2.5,0;-.433,-4.25,0;.433,-4.25,0;-3.25,-2.567,0;2.25,-3.433,0;
Duplicates	CHEMBL100888_s0_p0;CHEMBL542681_m2_p0;CHEMBL554884_m2_p0;CHEMBL1191566_p0;CHEMBL1195576_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p0.sdf