CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100541_p7 (559)

Formula C₂₁H₃₈NO₂

MW 336.54

InChIKey VOLMJRLEUJSGGD-WHLZQDDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

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 4.56

logP 3.2677

PSA 68.1

MR 105.192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.26379

PM7_Total_Energy_ev -3864.0563

PM7_Electronic_Energy_ev -31077.6278

PM7_Dipole_Debye 22.2702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 431.85

PM7_COSMO_Volue_cubic_ang 478.18

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -7.6925

PM7_Electronigativity_ev 7.6925

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 7.192725932903853

OPENEYE_Name [1,1-bis(2-hydroxyethyl)-3-(4-octylphenyl)propyl]ammonium

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

Canonical_SMILES CCCCCCCCc1ccc(cc1)CCC(CCO)(CCO)[NH3+]

InChI 1/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3/p+1/fC21H38NO2/h22H/q+1

InChI_3D 1S/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3/p+1

AuxInfo 1/1/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,20,5,6,21,22,23,24/E:(9,10)(11,12)(15,16)(17,18)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s17;s18;s12s17s18;s21;s19;s20;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;s20;s20;s22;s22;s23;s24;s22;/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;1,5.0104,0;-2,5.0104,0;2,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;3,5.0104,0;-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;1,4.5104,0;1,5.5104,0;-2,5.5104,0;-2,4.5104,0;2,5.5104,0;2,4.5104,0;-.5,6.0104,0;.5,6.0104,0;-3.25,5.4434,0;3.25,5.4434,0;0,6.5104,0;

Duplicates CHEMBL100541_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.sdf

Formula	C₂₁H₃₈NO₂
MW	336.54
InChIKey	VOLMJRLEUJSGGD-WHLZQDDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
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	4.56
logP	3.2677
PSA	68.1
MR	105.192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.26379
PM7_Total_Energy_ev	-3864.0563
PM7_Electronic_Energy_ev	-31077.6278
PM7_Dipole_Debye	22.2702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	431.85
PM7_COSMO_Volue_cubic_ang	478.18
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-7.6925
PM7_Electronigativity_ev	7.6925
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	7.192725932903853
OPENEYE_Name	[1,1-bis(2-hydroxyethyl)-3-(4-octylphenyl)propyl]ammonium
SMILES	c1cc(ccc1CCCCCCCC)CCC(CCO)(CCO)[NH3+]
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CCC(CCO)(CCO)[NH3+]
InChI	1/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3/p+1/fC21H38NO2/h22H/q+1
InChI_3D	1S/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3/p+1
AuxInfo	1/1/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,20,5,6,21,22,23,24/E:(9,10)(11,12)(15,16)(17,18)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s17;s18;s12s17s18;s21;s19;s20;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;s20;s20;s22;s22;s23;s24;s22;/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;1,5.0104,0;-2,5.0104,0;2,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;3,5.0104,0;-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;1,4.5104,0;1,5.5104,0;-2,5.5104,0;-2,4.5104,0;2,5.5104,0;2,4.5104,0;-.5,6.0104,0;.5,6.0104,0;-3.25,5.4434,0;3.25,5.4434,0;0,6.5104,0;
Duplicates	CHEMBL100541_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p7.sdf