CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112116_m2 (13254)

Formula C₂₅H₃₃N₂O₃

MW 409.55

InChIKey MAJUPQNDLAIHJS-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 7

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 5.54

logP 5.264

PSA 40.46

MR 123.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.81018

PM7_Total_Energy_ev -4766.9685

PM7_Electronic_Energy_ev -38452.37191

PM7_Dipole_Debye 42.86278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -4.533

PM7_COSMO_Area_square_ang 477.03

PM7_COSMO_Volue_cubic_ang 531.45

PM7_Electron_Affinity_ev 4.533

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 4.591

PM7_Global_Hardness_ev 2.2955

PM7_Global_Softness_ev 0.43563493792202135

PM7_Chemical_Potential_ev -6.8285

PM7_Electronigativity_ev 6.8285

PM7_Back_Donation_Energy_ev -0.573875

PM7_Electrophilicity_ev 10.156482737965584

OPENEYE_Name [4-[6-(5-methoxyindol-1-yl)hexoxycarbonyl]phenyl]-trimethyl-ammonium

SMILES c1cc(ccc1C(=O)OCCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCCCOC(=O)c1ccc(cc1)[N+](C)(C)C

InChI 1/C25H33N2O3/c1-27(2,3)22-11-9-20(10-12-22)25(28)30-18-8-6-5-7-16-26-17-15-21-19-23(29-4)13-14-24(21)26/h9-15,17,19H,5-8,16,18H2,1-4H3/q+1

InChI_3D 1S/C25H33N2O3/c1-27(2,3)22-11-9-20(10-12-22)25(28)30-18-8-6-5-7-16-26-17-15-21-19-23(29-4)13-14-24(21)26/h9-15,17,19H,5-8,16,18H2,1-4H3/q+1

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,7,24,9,25,8,11,10,13,14,12,15,26,27,28,29,30/E:(1,2,3)(9,10)(11,12)/CRV:27+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;s11;;;;;;s20;s20;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:1.8089,9.0987,0;2.1697,7.4016,0;.868,1.5138,0;.8257,8.8897,0;1.1865,7.1926,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.4759,8.3536,0;1.736,1.0058,0;.5095,7.9356,0;;4.1877,8.7175,0;-.6766,8.7058,0;-.2607,6.7495,0;-1.4468,7.5197,0;-.8639,-1.5013,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;-.4687,7.7277,0;4.4967,9.6685,0;-.8653,-.5013,0;4.8568,7.9743,0;1.9641,9.574,0;2.5048,7.0305,0;.868,2.0138,0;.4922,9.2622,0;1.0334,6.7166,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.1875,8.8098,0;-1.1657,8.6018,0;-.7805,9.1949,0;-.7498,6.6456,0;.2283,6.8535,0;-.1568,6.2604,0;-1.5508,8.0088,0;-1.3428,7.0307,0;-1.9359,7.4158,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0723,7.1778,0;5.0234,6.8688,0;

Duplicates CHEMBL112116_m2;CHEMBL1180042

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.sdf

Formula	C₂₅H₃₃N₂O₃
MW	409.55
InChIKey	MAJUPQNDLAIHJS-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	7
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	5.54
logP	5.264
PSA	40.46
MR	123.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.81018
PM7_Total_Energy_ev	-4766.9685
PM7_Electronic_Energy_ev	-38452.37191
PM7_Dipole_Debye	42.86278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-4.533
PM7_COSMO_Area_square_ang	477.03
PM7_COSMO_Volue_cubic_ang	531.45
PM7_Electron_Affinity_ev	4.533
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	4.591
PM7_Global_Hardness_ev	2.2955
PM7_Global_Softness_ev	0.43563493792202135
PM7_Chemical_Potential_ev	-6.8285
PM7_Electronigativity_ev	6.8285
PM7_Back_Donation_Energy_ev	-0.573875
PM7_Electrophilicity_ev	10.156482737965584
OPENEYE_Name	[4-[6-(5-methoxyindol-1-yl)hexoxycarbonyl]phenyl]-trimethyl-ammonium
SMILES	c1cc(ccc1C(=O)OCCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCCCOC(=O)c1ccc(cc1)[N+](C)(C)C
InChI	1/C25H33N2O3/c1-27(2,3)22-11-9-20(10-12-22)25(28)30-18-8-6-5-7-16-26-17-15-21-19-23(29-4)13-14-24(21)26/h9-15,17,19H,5-8,16,18H2,1-4H3/q+1
InChI_3D	1S/C25H33N2O3/c1-27(2,3)22-11-9-20(10-12-22)25(28)30-18-8-6-5-7-16-26-17-15-21-19-23(29-4)13-14-24(21)26/h9-15,17,19H,5-8,16,18H2,1-4H3/q+1
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,7,24,9,25,8,11,10,13,14,12,15,26,27,28,29,30/E:(1,2,3)(9,10)(11,12)/CRV:27+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;s11;;;;;;s20;s20;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:1.8089,9.0987,0;2.1697,7.4016,0;.868,1.5138,0;.8257,8.8897,0;1.1865,7.1926,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.4759,8.3536,0;1.736,1.0058,0;.5095,7.9356,0;;4.1877,8.7175,0;-.6766,8.7058,0;-.2607,6.7495,0;-1.4468,7.5197,0;-.8639,-1.5013,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;-.4687,7.7277,0;4.4967,9.6685,0;-.8653,-.5013,0;4.8568,7.9743,0;1.9641,9.574,0;2.5048,7.0305,0;.868,2.0138,0;.4922,9.2622,0;1.0334,6.7166,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.1875,8.8098,0;-1.1657,8.6018,0;-.7805,9.1949,0;-.7498,6.6456,0;.2283,6.8535,0;-.1568,6.2604,0;-1.5508,8.0088,0;-1.3428,7.0307,0;-1.9359,7.4158,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0723,7.1778,0;5.0234,6.8688,0;
Duplicates	CHEMBL112116_m2;CHEMBL1180042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112116_m2.sdf