CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112028_m2 (13149)

Formula C₂₄H₃₁N₂O₃

MW 395.52

InChIKey REFPWCGHYAJECZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

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 5.05

logP 4.8739

PSA 40.46

MR 119.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.85341

PM7_Total_Energy_ev -4617.38791

PM7_Electronic_Energy_ev -42718.97901

PM7_Dipole_Debye 9.07608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 394.25

PM7_COSMO_Volue_cubic_ang 521.45

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 6.541

PM7_Global_Hardness_ev 3.2705

PM7_Global_Softness_ev 0.30576364470264483

PM7_Chemical_Potential_ev -7.3615

PM7_Electronigativity_ev 7.3615

PM7_Back_Donation_Energy_ev -0.817625

PM7_Electrophilicity_ev 8.284923138663812

OPENEYE_Name [3-[5-(5-methoxyindol-1-yl)pentoxycarbonyl]phenyl]-trimethyl-ammonium

SMILES c1cc(cc(c1)[N+](C)(C)C)C(=O)OCCCCCn2ccc3c2ccc(c3)OC

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCCOC(=O)c1cccc(c1)[N+](C)(C)C

InChI 1/C24H31N2O3/c1-26(2,3)21-10-8-9-20(17-21)24(27)29-16-7-5-6-14-25-15-13-19-18-22(28-4)11-12-23(19)25/h8-13,15,17-18H,5-7,14,16H2,1-4H3/q+1

InChI_3D 1S/C24H31N2O3/c1-26(2,3)21-10-8-9-20(17-21)24(27)29-16-7-5-6-14-25-15-13-19-18-22(28-4)11-12-23(19)25/h8-13,15,17-18H,5-7,14,16H2,1-4H3/q+1

AuxInfo 1/0/N:16,17,18,19,20,21,22,1,2,4,5,3,6,23,9,24,8,7,10,11,13,14,12,15,25,26,27,28,29/E:(1,2,3)/CRV:26+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6s7;s2d8;s3d10;d4s8;s5d7;s11;;;;;;s20;s20;s21;s22;s9s12s23;s13s16s17s18;d15;s14s19;s15s24;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;/rC:4.0562,11.1273,0;3.7514,10.1749,0;.868,1.5138,0;5.0392,11.3377,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;5.4024,9.6412,0;3.2858,.5023,0;1.736,-.0012,0;4.4195,9.4308,0;1.736,1.0058,0;5.7172,10.5957,0;;3.8787,7.7664,0;7.6378,9.9843,0;7.2191,11.9399,0;8.4063,11.1714,0;-.8639,-1.5013,0;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;7.4285,10.9621,0;2.9005,7.5585,0;-.8653,-.5013,0;4.5478,7.0233,0;3.7206,11.4979,0;3.2625,10.0702,0;.868,2.0138,0;5.1916,11.8139,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;5.7364,9.2691,0;3.7858,.5023,0;7.1489,9.8796,0;8.1267,10.0889,0;7.7425,9.4953,0;7.708,12.0446,0;6.7302,11.8353,0;7.1144,12.4289,0;8.511,10.6825,0;8.3016,11.6604,0;8.8952,11.2761,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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 CHEMBL112028_m2;CHEMBL1180036

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.sdf

Formula	C₂₄H₃₁N₂O₃
MW	395.52
InChIKey	REFPWCGHYAJECZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
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	5.05
logP	4.8739
PSA	40.46
MR	119.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.85341
PM7_Total_Energy_ev	-4617.38791
PM7_Electronic_Energy_ev	-42718.97901
PM7_Dipole_Debye	9.07608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	394.25
PM7_COSMO_Volue_cubic_ang	521.45
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	6.541
PM7_Global_Hardness_ev	3.2705
PM7_Global_Softness_ev	0.30576364470264483
PM7_Chemical_Potential_ev	-7.3615
PM7_Electronigativity_ev	7.3615
PM7_Back_Donation_Energy_ev	-0.817625
PM7_Electrophilicity_ev	8.284923138663812
OPENEYE_Name	[3-[5-(5-methoxyindol-1-yl)pentoxycarbonyl]phenyl]-trimethyl-ammonium
SMILES	c1cc(cc(c1)[N+](C)(C)C)C(=O)OCCCCCn2ccc3c2ccc(c3)OC
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCCOC(=O)c1cccc(c1)[N+](C)(C)C
InChI	1/C24H31N2O3/c1-26(2,3)21-10-8-9-20(17-21)24(27)29-16-7-5-6-14-25-15-13-19-18-22(28-4)11-12-23(19)25/h8-13,15,17-18H,5-7,14,16H2,1-4H3/q+1
InChI_3D	1S/C24H31N2O3/c1-26(2,3)21-10-8-9-20(17-21)24(27)29-16-7-5-6-14-25-15-13-19-18-22(28-4)11-12-23(19)25/h8-13,15,17-18H,5-7,14,16H2,1-4H3/q+1
AuxInfo	1/0/N:16,17,18,19,20,21,22,1,2,4,5,3,6,23,9,24,8,7,10,11,13,14,12,15,25,26,27,28,29/E:(1,2,3)/CRV:26+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6s7;s2d8;s3d10;d4s8;s5d7;s11;;;;;;s20;s20;s21;s22;s9s12s23;s13s16s17s18;d15;s14s19;s15s24;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;/rC:4.0562,11.1273,0;3.7514,10.1749,0;.868,1.5138,0;5.0392,11.3377,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;5.4024,9.6412,0;3.2858,.5023,0;1.736,-.0012,0;4.4195,9.4308,0;1.736,1.0058,0;5.7172,10.5957,0;;3.8787,7.7664,0;7.6378,9.9843,0;7.2191,11.9399,0;8.4063,11.1714,0;-.8639,-1.5013,0;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;7.4285,10.9621,0;2.9005,7.5585,0;-.8653,-.5013,0;4.5478,7.0233,0;3.7206,11.4979,0;3.2625,10.0702,0;.868,2.0138,0;5.1916,11.8139,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;5.7364,9.2691,0;3.7858,.5023,0;7.1489,9.8796,0;8.1267,10.0889,0;7.7425,9.4953,0;7.708,12.0446,0;6.7302,11.8353,0;7.1144,12.4289,0;8.511,10.6825,0;8.3016,11.6604,0;8.8952,11.2761,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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	CHEMBL112028_m2;CHEMBL1180036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112028_m2.sdf