CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112342_m2 (13515)

Formula C₃₂H₃₉N₂O₃

MW 499.67

InChIKey LDWPCKIXYZVUNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 8

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 7.73

logP 7.2245

PSA 40.46

MR 153.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.46302

PM7_Total_Energy_ev -5707.57629

PM7_Electronic_Energy_ev -51065.0232

PM7_Dipole_Debye 39.21639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -4.516

PM7_COSMO_Area_square_ang 577.25

PM7_COSMO_Volue_cubic_ang 651.6

PM7_Electron_Affinity_ev 4.516

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 4.717

PM7_Global_Hardness_ev 2.3585

PM7_Global_Softness_ev 0.42399830400678395

PM7_Chemical_Potential_ev -6.8745

PM7_Electronigativity_ev 6.8745

PM7_Back_Donation_Energy_ev -0.589625

PM7_Electrophilicity_ev 10.018814977740089

OPENEYE_Name [4-[7-(5-benzyloxyindol-1-yl)heptoxycarbonyl]phenyl]-trimethyl-ammonium

SMILES c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCCCCOC(=O)c4ccc(cc4)[N+](C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCCCCn1ccc2c1ccc(c2)OCc1ccccc1

InChI 1/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1

InChI_3D 1S/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1

AuxInfo 1/0/N:22,23,24,26,27,28,1,2,3,29,30,6,7,4,5,9,10,11,8,12,31,14,32,13,25,17,16,15,19,20,18,21,33,34,35,37,36/E:(1,2,3)(8,9)(12,13)(14,15)(16,17)/CRV:34+1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;;d12;s12s13;s4d5;d6s7;s8d15;s9d10;s11d13;s16;;;;s17;;s26;s26;s27;s28;s29;s30;s14s18s31;s19s22s23s24;d21;s20s25;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-2.3098,5.3257,0;-1.7737,6.9758,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;-3.2658,5.6363,0;-2.7297,7.2864,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.5686,5.997,0;-.8624,-2.5012,0;1.736,1.0058,0;-3.4806,6.6183,0;;-.6176,5.688,0;-4.7407,5.9762,0;-4.1227,7.8783,0;-5.3827,7.2363,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;2.9788,5.4301,0;3.3118,3.219,0;2.0277,5.7392,0;3.0028,2.268,0;1.0766,6.0482,0;2.6938,1.3169,0;-4.4317,6.9273,0;-.4096,4.7099,0;-.8653,-.5013,0;.1256,6.3572,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.2052,4.8368,0;-1.4017,7.3098,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-3.6364,5.3007,0;-2.8322,7.7758,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.2652,5.8217,0;-5.2162,6.1307,0;-4.8952,5.5007,0;-4.5982,8.0328,0;-3.6472,7.7238,0;-3.9682,8.3539,0;-5.5372,6.7607,0;-5.2282,7.7118,0;-5.8583,7.3908,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.0843,5.5967,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;2.8243,4.9546,0;3.1333,5.9057,0;3.7873,3.0645,0;2.8363,3.3735,0;1.8732,5.2636,0;2.1822,6.2147,0;3.4783,2.1135,0;2.5273,2.4225,0;.9221,5.5726,0;1.2311,6.5237,0;

Duplicates CHEMBL112342_m2;CHEMBL1180050

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.sdf

Formula	C₃₂H₃₉N₂O₃
MW	499.67
InChIKey	LDWPCKIXYZVUNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	8
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	7.73
logP	7.2245
PSA	40.46
MR	153.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.46302
PM7_Total_Energy_ev	-5707.57629
PM7_Electronic_Energy_ev	-51065.0232
PM7_Dipole_Debye	39.21639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-4.516
PM7_COSMO_Area_square_ang	577.25
PM7_COSMO_Volue_cubic_ang	651.6
PM7_Electron_Affinity_ev	4.516
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	4.717
PM7_Global_Hardness_ev	2.3585
PM7_Global_Softness_ev	0.42399830400678395
PM7_Chemical_Potential_ev	-6.8745
PM7_Electronigativity_ev	6.8745
PM7_Back_Donation_Energy_ev	-0.589625
PM7_Electrophilicity_ev	10.018814977740089
OPENEYE_Name	[4-[7-(5-benzyloxyindol-1-yl)heptoxycarbonyl]phenyl]-trimethyl-ammonium
SMILES	c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCCCCOC(=O)c4ccc(cc4)[N+](C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCCCCn1ccc2c1ccc(c2)OCc1ccccc1
InChI	1/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1
InChI_3D	1S/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1
AuxInfo	1/0/N:22,23,24,26,27,28,1,2,3,29,30,6,7,4,5,9,10,11,8,12,31,14,32,13,25,17,16,15,19,20,18,21,33,34,35,37,36/E:(1,2,3)(8,9)(12,13)(14,15)(16,17)/CRV:34+1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;;d12;s12s13;s4d5;d6s7;s8d15;s9d10;s11d13;s16;;;;s17;;s26;s26;s27;s28;s29;s30;s14s18s31;s19s22s23s24;d21;s20s25;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-2.3098,5.3257,0;-1.7737,6.9758,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;-3.2658,5.6363,0;-2.7297,7.2864,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.5686,5.997,0;-.8624,-2.5012,0;1.736,1.0058,0;-3.4806,6.6183,0;;-.6176,5.688,0;-4.7407,5.9762,0;-4.1227,7.8783,0;-5.3827,7.2363,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;2.9788,5.4301,0;3.3118,3.219,0;2.0277,5.7392,0;3.0028,2.268,0;1.0766,6.0482,0;2.6938,1.3169,0;-4.4317,6.9273,0;-.4096,4.7099,0;-.8653,-.5013,0;.1256,6.3572,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.2052,4.8368,0;-1.4017,7.3098,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-3.6364,5.3007,0;-2.8322,7.7758,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.2652,5.8217,0;-5.2162,6.1307,0;-4.8952,5.5007,0;-4.5982,8.0328,0;-3.6472,7.7238,0;-3.9682,8.3539,0;-5.5372,6.7607,0;-5.2282,7.7118,0;-5.8583,7.3908,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.0843,5.5967,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;2.8243,4.9546,0;3.1333,5.9057,0;3.7873,3.0645,0;2.8363,3.3735,0;1.8732,5.2636,0;2.1822,6.2147,0;3.4783,2.1135,0;2.5273,2.4225,0;.9221,5.5726,0;1.2311,6.5237,0;
Duplicates	CHEMBL112342_m2;CHEMBL1180050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112342_m2.sdf