CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111944_m2 (13055)

Formula C₂₉H₃₃N₂O₃

MW 457.59

InChIKey TWPBYRSIDSNBHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 5

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 6.25

logP 6.0542

PSA 40.46

MR 138.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.1721

PM7_Total_Energy_ev -5258.06618

PM7_Electronic_Energy_ev -52011.9935

PM7_Dipole_Debye 12.4565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 451.14

PM7_COSMO_Volue_cubic_ang 600.21

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 6.206

PM7_Global_Hardness_ev 3.103

PM7_Global_Softness_ev 0.3222687721559781

PM7_Chemical_Potential_ev -7.237

PM7_Electronigativity_ev 7.237

PM7_Back_Donation_Energy_ev -0.77575

PM7_Electrophilicity_ev 8.439279568159845

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

SMILES c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCOC(=O)c4ccc(cc4)[N+](C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCn1ccc2c1ccc(c2)OCc1ccccc1

InChI 1/C29H33N2O3/c1-31(2,3)26-13-11-24(12-14-26)29(32)33-20-8-7-18-30-19-17-25-21-27(15-16-28(25)30)34-22-23-9-5-4-6-10-23/h4-6,9-17,19,21H,7-8,18,20,22H2,1-3H3/q+1

InChI_3D 1S/C29H33N2O3/c1-31(2,3)26-13-11-24(12-14-26)29(32)33-20-8-7-18-30-19-17-25-21-27(15-16-28(25)30)34-22-23-9-5-4-6-10-23/h4-6,9-17,19,21H,7-8,18,20,22H2,1-3H3/q+1

AuxInfo 1/0/N:22,23,24,1,2,3,26,27,6,7,4,5,9,10,11,8,12,28,14,29,13,25,17,16,15,19,20,18,21,30,31,32,34,33/E:(1,2,3)(5,6)(9,10)(11,12)(13,14)/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;;d12;s12s13;s4d5;d6s7;s8d15;s9d10;s11d13;s16;;;;s17;;s26;s26;s27;s14s18s28;s19s22s23s24;d21;s20s25;s21s29;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;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;1.9245,7.3525,0;2.2853,5.6554,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;.9413,7.1435,0;1.3021,5.4464,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.5915,6.6074,0;-.8624,-2.5012,0;1.736,1.0058,0;.6251,6.1894,0;;3.5697,6.8153,0;-.561,6.9596,0;-.1451,5.0033,0;-1.3312,5.7736,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;2.6938,1.3169,0;-.3531,5.9815,0;3.8787,7.7664,0;-.8653,-.5013,0;4.2388,6.0722,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;2.0797,7.8278,0;2.6204,5.2843,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;.6078,7.5161,0;1.149,4.9704,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.0501,6.8557,0;-.0719,7.0636,0;-.6649,7.4487,0;-.6342,4.8994,0;.3439,5.1073,0;-.0412,4.5143,0;-1.4352,6.2626,0;-1.2272,5.2845,0;-1.8203,5.6696,0;-1.3639,-1.502,0;-.3639,-1.5005,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;

Duplicates CHEMBL111944_m2;CHEMBL1180031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.sdf

Formula	C₂₉H₃₃N₂O₃
MW	457.59
InChIKey	TWPBYRSIDSNBHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	5
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	6.25
logP	6.0542
PSA	40.46
MR	138.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.1721
PM7_Total_Energy_ev	-5258.06618
PM7_Electronic_Energy_ev	-52011.9935
PM7_Dipole_Debye	12.4565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	451.14
PM7_COSMO_Volue_cubic_ang	600.21
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	6.206
PM7_Global_Hardness_ev	3.103
PM7_Global_Softness_ev	0.3222687721559781
PM7_Chemical_Potential_ev	-7.237
PM7_Electronigativity_ev	7.237
PM7_Back_Donation_Energy_ev	-0.77575
PM7_Electrophilicity_ev	8.439279568159845
OPENEYE_Name	[4-[4-(5-benzyloxyindol-1-yl)butoxycarbonyl]phenyl]-trimethyl-ammonium
SMILES	c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCOC(=O)c4ccc(cc4)[N+](C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCn1ccc2c1ccc(c2)OCc1ccccc1
InChI	1/C29H33N2O3/c1-31(2,3)26-13-11-24(12-14-26)29(32)33-20-8-7-18-30-19-17-25-21-27(15-16-28(25)30)34-22-23-9-5-4-6-10-23/h4-6,9-17,19,21H,7-8,18,20,22H2,1-3H3/q+1
InChI_3D	1S/C29H33N2O3/c1-31(2,3)26-13-11-24(12-14-26)29(32)33-20-8-7-18-30-19-17-25-21-27(15-16-28(25)30)34-22-23-9-5-4-6-10-23/h4-6,9-17,19,21H,7-8,18,20,22H2,1-3H3/q+1
AuxInfo	1/0/N:22,23,24,1,2,3,26,27,6,7,4,5,9,10,11,8,12,28,14,29,13,25,17,16,15,19,20,18,21,30,31,32,34,33/E:(1,2,3)(5,6)(9,10)(11,12)(13,14)/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;;d12;s12s13;s4d5;d6s7;s8d15;s9d10;s11d13;s16;;;;s17;;s26;s26;s27;s14s18s28;s19s22s23s24;d21;s20s25;s21s29;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;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;1.9245,7.3525,0;2.2853,5.6554,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;.9413,7.1435,0;1.3021,5.4464,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.5915,6.6074,0;-.8624,-2.5012,0;1.736,1.0058,0;.6251,6.1894,0;;3.5697,6.8153,0;-.561,6.9596,0;-.1451,5.0033,0;-1.3312,5.7736,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;2.6938,1.3169,0;-.3531,5.9815,0;3.8787,7.7664,0;-.8653,-.5013,0;4.2388,6.0722,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;2.0797,7.8278,0;2.6204,5.2843,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;.6078,7.5161,0;1.149,4.9704,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.0501,6.8557,0;-.0719,7.0636,0;-.6649,7.4487,0;-.6342,4.8994,0;.3439,5.1073,0;-.0412,4.5143,0;-1.4352,6.2626,0;-1.2272,5.2845,0;-1.8203,5.6696,0;-1.3639,-1.502,0;-.3639,-1.5005,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;
Duplicates	CHEMBL111944_m2;CHEMBL1180031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111944_m2.sdf