CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112114_m2 (13252)

Formula C₂₅H₃₃N₂O₃

MW 409.55

InChIKey DOAAOGYCSASKRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.8028

PSA 40.46

MR 123.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.32719

PM7_Total_Energy_ev -4767.51511

PM7_Electronic_Energy_ev -45095.66324

PM7_Dipole_Debye 13.27997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.386

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 414.3

PM7_COSMO_Volue_cubic_ang 545.82

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 10.386

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -7.0075

PM7_Electronigativity_ev 7.0075

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 7.267286702678703

OPENEYE_Name [4-[2-[5-(5-methoxyindol-1-yl)pentoxy]-2-oxo-ethyl]phenyl]-trimethyl-ammonium

SMILES c1cc(ccc1CC(=O)OCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCCOC(=O)Cc1ccc(cc1)[N+](C)(C)C

InChI 1/C25H33N2O3/c1-27(2,3)22-10-8-20(9-11-22)18-25(28)30-17-7-5-6-15-26-16-14-21-19-23(29-4)12-13-24(21)26/h8-14,16,19H,5-7,15,17-18H2,1-4H3/q+1

InChI_3D 1S/C25H33N2O3/c1-27(2,3)22-10-8-20(9-11-22)18-25(28)30-17-7-5-6-15-26-16-14-21-19-23(29-4)12-13-24(21)26/h8-14,16,19H,5-7,15,17-18H2,1-4H3/q+1

AuxInfo 1/0/N:16,17,18,19,21,22,23,1,2,4,5,6,3,7,24,9,25,20,8,11,10,13,14,12,15,26,27,28,29,30/E:(1,2,3)(8,9)(10,11)/CRV:27+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;;;;;;s11s15;;s21;s21;s22;s23;s9s12s24;s13s16s17s18;d15;s14s19;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:1.2554,8.0956,0;1.6162,6.3986,0;.868,1.5138,0;.2722,7.8866,0;.6329,6.1896,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.9224,7.3506,0;1.736,1.0058,0;-.0441,6.9325,0;;3.8787,7.7664,0;-1.2301,7.7028,0;-2.0003,6.5167,0;-.8143,5.7465,0;-.8639,-1.5013,0;2.9005,7.5585,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;-1.0222,6.7246,0;4.1877,8.7175,0;-.8653,-.5013,0;4.5478,7.0233,0;1.4106,8.571,0;1.9513,6.0275,0;.868,2.0138,0;-.0613,8.2592,0;.4798,5.7136,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.7411,7.8067,0;-1.7192,7.5988,0;-1.3341,8.1918,0;-2.1043,7.0058,0;-1.8964,6.0276,0;-2.4894,6.4127,0;-1.3034,5.6425,0;-.3252,5.8504,0;-.7103,5.2574,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.7966,8.0475,0;3.0045,7.0694,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;

Duplicates CHEMBL112114_m2;CHEMBL1180041

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.sdf

Formula	C₂₅H₃₃N₂O₃
MW	409.55
InChIKey	DOAAOGYCSASKRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.8028
PSA	40.46
MR	123.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.32719
PM7_Total_Energy_ev	-4767.51511
PM7_Electronic_Energy_ev	-45095.66324
PM7_Dipole_Debye	13.27997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.386
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	414.3
PM7_COSMO_Volue_cubic_ang	545.82
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	10.386
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-7.0075
PM7_Electronigativity_ev	7.0075
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	7.267286702678703
OPENEYE_Name	[4-[2-[5-(5-methoxyindol-1-yl)pentoxy]-2-oxo-ethyl]phenyl]-trimethyl-ammonium
SMILES	c1cc(ccc1CC(=O)OCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCCOC(=O)Cc1ccc(cc1)[N+](C)(C)C
InChI	1/C25H33N2O3/c1-27(2,3)22-10-8-20(9-11-22)18-25(28)30-17-7-5-6-15-26-16-14-21-19-23(29-4)12-13-24(21)26/h8-14,16,19H,5-7,15,17-18H2,1-4H3/q+1
InChI_3D	1S/C25H33N2O3/c1-27(2,3)22-10-8-20(9-11-22)18-25(28)30-17-7-5-6-15-26-16-14-21-19-23(29-4)12-13-24(21)26/h8-14,16,19H,5-7,15,17-18H2,1-4H3/q+1
AuxInfo	1/0/N:16,17,18,19,21,22,23,1,2,4,5,6,3,7,24,9,25,20,8,11,10,13,14,12,15,26,27,28,29,30/E:(1,2,3)(8,9)(10,11)/CRV:27+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;;;;;;s11s15;;s21;s21;s22;s23;s9s12s24;s13s16s17s18;d15;s14s19;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:1.2554,8.0956,0;1.6162,6.3986,0;.868,1.5138,0;.2722,7.8866,0;.6329,6.1896,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.9224,7.3506,0;1.736,1.0058,0;-.0441,6.9325,0;;3.8787,7.7664,0;-1.2301,7.7028,0;-2.0003,6.5167,0;-.8143,5.7465,0;-.8639,-1.5013,0;2.9005,7.5585,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;-1.0222,6.7246,0;4.1877,8.7175,0;-.8653,-.5013,0;4.5478,7.0233,0;1.4106,8.571,0;1.9513,6.0275,0;.868,2.0138,0;-.0613,8.2592,0;.4798,5.7136,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.7411,7.8067,0;-1.7192,7.5988,0;-1.3341,8.1918,0;-2.1043,7.0058,0;-1.8964,6.0276,0;-2.4894,6.4127,0;-1.3034,5.6425,0;-.3252,5.8504,0;-.7103,5.2574,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.7966,8.0475,0;3.0045,7.0694,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;
Duplicates	CHEMBL112114_m2;CHEMBL1180041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112114_m2.sdf