CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106704_p7 (7098)

Formula C₂₁H₃₆NO₂

MW 334.52

InChIKey NVCJQTBNHAYMTK-DJJKZUFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 2.8464

PSA 22.9

MR 102.799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.70247

PM7_Total_Energy_ev -3836.16947

PM7_Electronic_Energy_ev -36270.11303

PM7_Dipole_Debye 9.74201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.206

PM7_LUMO_Energy_ev -3.242

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 467.23

PM7_Electron_Affinity_ev 3.242

PM7_Ionization_Energy_ev 12.206

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 6.655530566711289

OPENEYE_Name diethyl-[2-[2-[(1-phenylcyclohexyl)methoxy]ethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C2(CCCCC2)COCCOCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOCCOCC1(CCCCC1)c1ccccc1)CC

InChI 1/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3/p+1/fC21H36NO2/h22H/q+1

InChI_3D 1S/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,21,20,15,6,12,22,24,23/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;s18;;s20;s16s17s18;s15s20;s19s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;8.2834,.3039,0;10.5939,1.9353,0;1.7246,3.4633,0;8.4532,1.2894,0;9.6085,2.1051,0;7.6375,2.4447,0;6.652,2.6144,0;3.6956,3.1238,0;4.681,2.954,0;8.623,2.2749,0;2.7101,3.2935,0;5.6665,2.7842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,5.7979,0;-1.7878,5.3842,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;7.7907,.3888,0;8.7762,.219,0;8.1985,-.1888,0;10.5091,1.4426,0;10.6788,2.4281,0;11.0867,1.8505,0;1.6397,2.9706,0;1.8095,3.956,0;8.9459,1.2045,0;7.9605,1.3743,0;9.6933,2.5979,0;9.5236,1.6124,0;7.5526,1.9519,0;7.7224,2.9374,0;6.7369,3.1072,0;6.5671,2.1217,0;3.7804,3.6165,0;3.6107,2.631,0;4.5962,2.4612,0;4.7659,3.4467,0;8.7079,2.7676,0;

Duplicates CHEMBL106704_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.sdf

Formula	C₂₁H₃₆NO₂
MW	334.52
InChIKey	NVCJQTBNHAYMTK-DJJKZUFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	2.8464
PSA	22.9
MR	102.799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.70247
PM7_Total_Energy_ev	-3836.16947
PM7_Electronic_Energy_ev	-36270.11303
PM7_Dipole_Debye	9.74201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.206
PM7_LUMO_Energy_ev	-3.242
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	467.23
PM7_Electron_Affinity_ev	3.242
PM7_Ionization_Energy_ev	12.206
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	6.655530566711289
OPENEYE_Name	diethyl-[2-[2-[(1-phenylcyclohexyl)methoxy]ethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C2(CCCCC2)COCCOCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOCCOCC1(CCCCC1)c1ccccc1)CC
InChI	1/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3/p+1/fC21H36NO2/h22H/q+1
InChI_3D	1S/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,21,20,15,6,12,22,24,23/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;s18;;s20;s16s17s18;s15s20;s19s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;8.2834,.3039,0;10.5939,1.9353,0;1.7246,3.4633,0;8.4532,1.2894,0;9.6085,2.1051,0;7.6375,2.4447,0;6.652,2.6144,0;3.6956,3.1238,0;4.681,2.954,0;8.623,2.2749,0;2.7101,3.2935,0;5.6665,2.7842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,5.7979,0;-1.7878,5.3842,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;7.7907,.3888,0;8.7762,.219,0;8.1985,-.1888,0;10.5091,1.4426,0;10.6788,2.4281,0;11.0867,1.8505,0;1.6397,2.9706,0;1.8095,3.956,0;8.9459,1.2045,0;7.9605,1.3743,0;9.6933,2.5979,0;9.5236,1.6124,0;7.5526,1.9519,0;7.7224,2.9374,0;6.7369,3.1072,0;6.5671,2.1217,0;3.7804,3.6165,0;3.6107,2.631,0;4.5962,2.4612,0;4.7659,3.4467,0;8.7079,2.7676,0;
Duplicates	CHEMBL106704_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p7.sdf