CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111854_m2 (12945)

Formula C₂₈H₃₉N₂O₃

MW 451.63

InChIKey XIWDUGPPDGXLLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 10

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 7.03

logP 6.4343

PSA 40.46

MR 138.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.57458

PM7_Total_Energy_ev -5216.98363

PM7_Electronic_Energy_ev -53262.1617

PM7_Dipole_Debye 16.98639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 446.36

PM7_COSMO_Volue_cubic_ang 621.03

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 6.162

PM7_Global_Hardness_ev 3.081

PM7_Global_Softness_ev 0.32456994482310936

PM7_Chemical_Potential_ev -7.097

PM7_Electronigativity_ev 7.097

PM7_Back_Donation_Energy_ev -0.77025

PM7_Electrophilicity_ev 8.173873580006491

OPENEYE_Name [4-[9-(5-methoxyindol-1-yl)nonoxycarbonyl]phenyl]-trimethyl-ammonium

SMILES c1cc(ccc1C(=O)OCCCCCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCCCCCCOC(=O)c1ccc(cc1)[N+](C)(C)C

InChI 1/C28H39N2O3/c1-30(2,3)25-14-12-23(13-15-25)28(31)33-21-11-9-7-5-6-8-10-19-29-20-18-24-22-26(32-4)16-17-27(24)29/h12-18,20,22H,5-11,19,21H2,1-4H3/q+1

InChI_3D 1S/C28H39N2O3/c1-30(2,3)25-14-12-23(13-15-25)28(31)33-21-11-9-7-5-6-8-10-19-29-20-18-24-22-26(32-4)16-17-27(24)29/h12-18,20,22H,5-11,19,21H2,1-4H3/q+1

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,24,25,26,1,2,4,5,6,3,7,27,9,28,8,11,10,13,14,12,15,29,30,31,32,33/E:(1,2,3)(12,13)(14,15)/CRV:30+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;s11;;;;;;s20;s20;s21;s22;s23;s24;s25;s26;s9s12s27;s13s16s17s18;d15;s14s19;s15s28;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;s26;s26;s27;s27;s28;s28;/rC:3.4696,12.1078,0;3.8303,10.4107,0;.868,1.5138,0;2.4863,11.8988,0;2.8471,10.2017,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;4.1366,11.3627,0;1.736,1.0058,0;2.1701,10.9447,0;;5.1147,11.5706,0;.984,11.7149,0;1.3999,9.7586,0;.2138,10.5289,0;-.8639,-1.5013,0;4.2388,6.0722,0;3.9298,5.1211,0;4.5478,7.0233,0;3.6208,4.1701,0;4.8568,7.9743,0;3.3118,3.219,0;5.1658,8.9254,0;3.0028,2.268,0;5.4749,9.8764,0;2.6938,1.3169,0;1.192,10.7368,0;5.4237,12.5217,0;-.8653,-.5013,0;5.7839,10.8275,0;3.6248,12.5831,0;4.1654,10.0397,0;.868,2.0138,0;2.1529,12.2714,0;2.694,9.7257,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.4731,11.8189,0;.495,11.611,0;.8801,12.204,0;.9108,9.6547,0;1.889,9.8626,0;1.5038,9.2696,0;.1099,11.0179,0;.3178,10.0398,0;-.2753,10.4249,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7633,6.2267,0;4.7144,5.9177,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0723,7.1778,0;5.0234,6.8688,0;4.0963,4.0156,0;3.1453,4.3246,0;4.3813,8.1288,0;5.3324,7.8198,0;3.7873,3.0645,0;2.8363,3.3735,0;4.6903,9.0799,0;5.6414,8.7709,0;3.4783,2.1135,0;2.5273,2.4225,0;4.9993,10.0309,0;5.9504,9.7219,0;

Duplicates CHEMBL111854_m2;CHEMBL1180028

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.sdf

Formula	C₂₈H₃₉N₂O₃
MW	451.63
InChIKey	XIWDUGPPDGXLLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	10
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	7.03
logP	6.4343
PSA	40.46
MR	138.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.57458
PM7_Total_Energy_ev	-5216.98363
PM7_Electronic_Energy_ev	-53262.1617
PM7_Dipole_Debye	16.98639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	446.36
PM7_COSMO_Volue_cubic_ang	621.03
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	6.162
PM7_Global_Hardness_ev	3.081
PM7_Global_Softness_ev	0.32456994482310936
PM7_Chemical_Potential_ev	-7.097
PM7_Electronigativity_ev	7.097
PM7_Back_Donation_Energy_ev	-0.77025
PM7_Electrophilicity_ev	8.173873580006491
OPENEYE_Name	[4-[9-(5-methoxyindol-1-yl)nonoxycarbonyl]phenyl]-trimethyl-ammonium
SMILES	c1cc(ccc1C(=O)OCCCCCCCCCn2ccc3c2ccc(c3)OC)[N+](C)(C)C
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCCCCCCOC(=O)c1ccc(cc1)[N+](C)(C)C
InChI	1/C28H39N2O3/c1-30(2,3)25-14-12-23(13-15-25)28(31)33-21-11-9-7-5-6-8-10-19-29-20-18-24-22-26(32-4)16-17-27(24)29/h12-18,20,22H,5-11,19,21H2,1-4H3/q+1
InChI_3D	1S/C28H39N2O3/c1-30(2,3)25-14-12-23(13-15-25)28(31)33-21-11-9-7-5-6-8-10-19-29-20-18-24-22-26(32-4)16-17-27(24)29/h12-18,20,22H,5-11,19,21H2,1-4H3/q+1
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,24,25,26,1,2,4,5,6,3,7,27,9,28,8,11,10,13,14,12,15,29,30,31,32,33/E:(1,2,3)(12,13)(14,15)/CRV:30+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d10;s4d5;s6d8;s11;;;;;;s20;s20;s21;s22;s23;s24;s25;s26;s9s12s27;s13s16s17s18;d15;s14s19;s15s28;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;s26;s26;s27;s27;s28;s28;/rC:3.4696,12.1078,0;3.8303,10.4107,0;.868,1.5138,0;2.4863,11.8988,0;2.8471,10.2017,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;4.1366,11.3627,0;1.736,1.0058,0;2.1701,10.9447,0;;5.1147,11.5706,0;.984,11.7149,0;1.3999,9.7586,0;.2138,10.5289,0;-.8639,-1.5013,0;4.2388,6.0722,0;3.9298,5.1211,0;4.5478,7.0233,0;3.6208,4.1701,0;4.8568,7.9743,0;3.3118,3.219,0;5.1658,8.9254,0;3.0028,2.268,0;5.4749,9.8764,0;2.6938,1.3169,0;1.192,10.7368,0;5.4237,12.5217,0;-.8653,-.5013,0;5.7839,10.8275,0;3.6248,12.5831,0;4.1654,10.0397,0;.868,2.0138,0;2.1529,12.2714,0;2.694,9.7257,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.4731,11.8189,0;.495,11.611,0;.8801,12.204,0;.9108,9.6547,0;1.889,9.8626,0;1.5038,9.2696,0;.1099,11.0179,0;.3178,10.0398,0;-.2753,10.4249,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7633,6.2267,0;4.7144,5.9177,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0723,7.1778,0;5.0234,6.8688,0;4.0963,4.0156,0;3.1453,4.3246,0;4.3813,8.1288,0;5.3324,7.8198,0;3.7873,3.0645,0;2.8363,3.3735,0;4.6903,9.0799,0;5.6414,8.7709,0;3.4783,2.1135,0;2.5273,2.4225,0;4.9993,10.0309,0;5.9504,9.7219,0;
Duplicates	CHEMBL111854_m2;CHEMBL1180028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111854_m2.sdf