CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101452_s0_p0 (1527)

Formula C₂₀H₃₅NO₂

MW 321.5

InChIKey QPCJNLCDIUUPRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.2947

PSA 66.48

MR 99.127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.42585

PM7_Total_Energy_ev -3707.01632

PM7_Electronic_Energy_ev -28716.53565

PM7_Dipole_Debye 3.16843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 412.76

PM7_COSMO_Volue_cubic_ang 455.91

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.1099792432035267

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

SMILES c1cc(ccc1CCCCCCCC)CCC(CCO)(CO)N

Canonical_SMILES CCCCCCCCc1ccc(cc1)CC[C@@](CCO)(CO)N

InChI 1/C20H35NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-23)15-16-22/h9-12,22-23H,2-8,13-17,21H2,1H3

InChI_3D 1S/C20H35NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-23)15-16-22/h9-12,22-23H,2-8,13-17,21H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,5,6,20,21,22,23/E:(9,10)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;s17;;s12s17s19;s20;s18;s19;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;s19;s19;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;0,3.0104,0;-6,-1.75,0;-1,-1.75,0;0,4.0104,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-1.75,0;-1,5.0104,0;-2,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-1,4.5104,0;-1,5.5104,0;-2,5.5104,0;-2,4.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-3.25,5.4434,0;2.25,5.4434,0;

Duplicates CHEMBL101452_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.sdf

Formula	C₂₀H₃₅NO₂
MW	321.5
InChIKey	QPCJNLCDIUUPRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.2947
PSA	66.48
MR	99.127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.42585
PM7_Total_Energy_ev	-3707.01632
PM7_Electronic_Energy_ev	-28716.53565
PM7_Dipole_Debye	3.16843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	412.76
PM7_COSMO_Volue_cubic_ang	455.91
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.1099792432035267
OPENEYE_Name	(2~{R})-2-amino-2-[2-(4-octylphenyl)ethyl]butane-1,4-diol
SMILES	c1cc(ccc1CCCCCCCC)CCC(CCO)(CO)N
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CC[C@@](CCO)(CO)N
InChI	1/C20H35NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-23)15-16-22/h9-12,22-23H,2-8,13-17,21H2,1H3
InChI_3D	1S/C20H35NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-23)15-16-22/h9-12,22-23H,2-8,13-17,21H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,5,6,20,21,22,23/E:(9,10)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;s17;;s12s17s19;s20;s18;s19;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;s19;s19;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;0,3.0104,0;-6,-1.75,0;-1,-1.75,0;0,4.0104,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-1.75,0;-1,5.0104,0;-2,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-1,4.5104,0;-1,5.5104,0;-2,5.5104,0;-2,4.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-3.25,5.4434,0;2.25,5.4434,0;
Duplicates	CHEMBL101452_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p0.sdf