CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110268_s0_p7 (11100)

Formula C₂₆H₃₆NO₄

MW 426.57

InChIKey PNORNHQDZBPDRE-FKFRSFSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 3.7328

PSA 49.2

MR 126.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.30295

PM7_Total_Energy_ev -5040.13369

PM7_Electronic_Energy_ev -43545.57466

PM7_Dipole_Debye 21.48464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.162

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 480.86

PM7_COSMO_Volue_cubic_ang 547.42

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 10.162

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -6.8405

PM7_Electronigativity_ev 6.8405

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 7.043871782327262

OPENEYE_Name (~{S})-5-[(2~{R})-5,6-dimethoxy-1-oxo-indan-2-yl]pentyl-ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC

Canonical_SMILES CC[N@H+](Cc1ccccc1OC)CCCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC

InChI 1/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/p+1/fC26H36NO4/h27H/q+1

InChI_3D 1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:16,17,19,18,25,23,22,1,2,24,21,3,4,26,14,6,5,20,15,9,8,7,10,12,11,13,27,28,29,31,30/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s23;s16;s24;s20s25s26;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:5.3114,7.0365,0;5.6148,7.9894,0;5.9807,6.2934,0;6.5974,8.2014,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;6.9633,6.5054,0;7.2766,7.4605,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;9.64,3.5331,0;8.5603,8.6233,0;-.8639,-1.5012,0;-1.732,1.0008,0;7.6325,5.7623,0;4.5862,1.6733,0;5.3293,2.3425,0;6.0724,3.0117,0;6.8155,3.6809,0;8.9708,4.2762,0;7.5586,4.3501,0;8.3017,5.0192,0;3.0028,-1.2637,0;8.2541,7.6714,0;-.8653,-.5012,0;-.8675,1.5033,0;4.8227,6.9311,0;5.2786,8.3595,0;5.8269,5.8177,0;6.7491,8.6778,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6574,.1676,0;10.0116,3.8677,0;9.2685,3.1985,0;9.9746,3.1615,0;8.0843,8.7764,0;9.0363,8.4703,0;8.7133,9.0993,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.004,6.0969,0;7.2609,5.4277,0;4.9208,1.3017,0;4.2516,2.0448,0;5.6639,1.9709,0;4.9947,2.714,0;6.407,2.6401,0;5.7378,3.3832,0;7.1501,3.3093,0;6.4809,4.0524,0;8.5993,3.9416,0;9.3424,4.6107,0;7.224,4.7216,0;7.8932,3.9785,0;8.6732,5.3538,0;

Duplicates CHEMBL110268_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.sdf

Formula	C₂₆H₃₆NO₄
MW	426.57
InChIKey	PNORNHQDZBPDRE-FKFRSFSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	3.7328
PSA	49.2
MR	126.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.30295
PM7_Total_Energy_ev	-5040.13369
PM7_Electronic_Energy_ev	-43545.57466
PM7_Dipole_Debye	21.48464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.162
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	480.86
PM7_COSMO_Volue_cubic_ang	547.42
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	10.162
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-6.8405
PM7_Electronigativity_ev	6.8405
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	7.043871782327262
OPENEYE_Name	(~{S})-5-[(2~{R})-5,6-dimethoxy-1-oxo-indan-2-yl]pentyl-ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC
Canonical_SMILES	CC[N@H+](Cc1ccccc1OC)CCCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/p+1/fC26H36NO4/h27H/q+1
InChI_3D	1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:16,17,19,18,25,23,22,1,2,24,21,3,4,26,14,6,5,20,15,9,8,7,10,12,11,13,27,28,29,31,30/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s23;s16;s24;s20s25s26;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:5.3114,7.0365,0;5.6148,7.9894,0;5.9807,6.2934,0;6.5974,8.2014,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;6.9633,6.5054,0;7.2766,7.4605,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;9.64,3.5331,0;8.5603,8.6233,0;-.8639,-1.5012,0;-1.732,1.0008,0;7.6325,5.7623,0;4.5862,1.6733,0;5.3293,2.3425,0;6.0724,3.0117,0;6.8155,3.6809,0;8.9708,4.2762,0;7.5586,4.3501,0;8.3017,5.0192,0;3.0028,-1.2637,0;8.2541,7.6714,0;-.8653,-.5012,0;-.8675,1.5033,0;4.8227,6.9311,0;5.2786,8.3595,0;5.8269,5.8177,0;6.7491,8.6778,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6574,.1676,0;10.0116,3.8677,0;9.2685,3.1985,0;9.9746,3.1615,0;8.0843,8.7764,0;9.0363,8.4703,0;8.7133,9.0993,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.004,6.0969,0;7.2609,5.4277,0;4.9208,1.3017,0;4.2516,2.0448,0;5.6639,1.9709,0;4.9947,2.714,0;6.407,2.6401,0;5.7378,3.3832,0;7.1501,3.3093,0;6.4809,4.0524,0;8.5993,3.9416,0;9.3424,4.6107,0;7.224,4.7216,0;7.8932,3.9785,0;8.6732,5.3538,0;
Duplicates	CHEMBL110268_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p7.sdf