CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101452_s0_p7 (1528)

Formula C₂₀H₃₆NO₂

MW 322.51

InChIKey QPCJNLCDIUUPRH-HBMVIBDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 2.8776

PSA 68.1

MR 100.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.13941

PM7_Total_Energy_ev -3714.26928

PM7_Electronic_Energy_ev -29121.77079

PM7_Dipole_Debye 21.82024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.815

PM7_LUMO_Energy_ev -3.502

PM7_COSMO_Area_square_ang 413.94

PM7_COSMO_Volue_cubic_ang 453.64

PM7_Electron_Affinity_ev 3.502

PM7_Ionization_Energy_ev 11.815

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -7.6585

PM7_Electronigativity_ev 7.6585

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 7.055530163599182

OPENEYE_Name [(1~{R})-1-(2-hydroxyethyl)-1-(hydroxymethyl)-3-(4-octylphenyl)propyl]ammonium

SMILES c1cc(ccc1CCCCCCCC)CCC(CCO)(CO)[NH3+]

Canonical_SMILES CCCCCCCCc1ccc(cc1)CC[C@@](CCO)(CO)[NH3+]

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/p+1/fC20H36NO2/h21H/q+1

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/p+1/t20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;0,6.0104,0;0,5.0104,0;1,5.0104,0;-3,5.0104,0;0,7.0104,0;-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;.5,6.0104,0;-.5,6.0104,0;1,4.5104,0;1,5.5104,0;-3.25,5.4434,0;.433,7.2604,0;1.5,5.0104,0;

Duplicates CHEMBL101452_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.sdf

Formula	C₂₀H₃₆NO₂
MW	322.51
InChIKey	QPCJNLCDIUUPRH-HBMVIBDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	2.8776
PSA	68.1
MR	100.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.13941
PM7_Total_Energy_ev	-3714.26928
PM7_Electronic_Energy_ev	-29121.77079
PM7_Dipole_Debye	21.82024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.815
PM7_LUMO_Energy_ev	-3.502
PM7_COSMO_Area_square_ang	413.94
PM7_COSMO_Volue_cubic_ang	453.64
PM7_Electron_Affinity_ev	3.502
PM7_Ionization_Energy_ev	11.815
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-7.6585
PM7_Electronigativity_ev	7.6585
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	7.055530163599182
OPENEYE_Name	[(1~{R})-1-(2-hydroxyethyl)-1-(hydroxymethyl)-3-(4-octylphenyl)propyl]ammonium
SMILES	c1cc(ccc1CCCCCCCC)CCC(CCO)(CO)[NH3+]
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CC[C@@](CCO)(CO)[NH3+]
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/p+1/fC20H36NO2/h21H/q+1
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/p+1/t20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;0,6.0104,0;0,5.0104,0;1,5.0104,0;-3,5.0104,0;0,7.0104,0;-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;.5,6.0104,0;-.5,6.0104,0;1,4.5104,0;1,5.5104,0;-3.25,5.4434,0;.433,7.2604,0;1.5,5.0104,0;
Duplicates	CHEMBL101452_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101452_s0_p7.sdf