CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111840_m2 (12929)

Formula C₂₆H₂₇N₂O₃

MW 415.51

InChIKey BYSVZUUNCIGWFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

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 5.28

logP 4.682

PSA 44.34

MR 122.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.15494

PM7_Total_Energy_ev -4808.48671

PM7_Electronic_Energy_ev -43072.79324

PM7_Dipole_Debye 10.75064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -5.39

PM7_COSMO_Area_square_ang 423.49

PM7_COSMO_Volue_cubic_ang 519.63

PM7_Electron_Affinity_ev 5.39

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 5.343

PM7_Global_Hardness_ev 2.6715

PM7_Global_Softness_ev 0.3743215422047539

PM7_Chemical_Potential_ev -8.0615

PM7_Electronigativity_ev 8.0615

PM7_Back_Donation_Energy_ev -0.667875

PM7_Electrophilicity_ev 12.163163438143366

OPENEYE_Name 4-(5-benzyloxyindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate

SMILES c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCOC(=O)c4ccc[n+](c4)C

Canonical_SMILES C[n+]1cccc(c1)C(=O)OCCCCn1ccc2c1ccc(c2)OCc1ccccc1

InChI 1/C26H27N2O3/c1-27-14-7-10-23(19-27)26(29)30-17-6-5-15-28-16-13-22-18-24(11-12-25(22)28)31-20-21-8-3-2-4-9-21/h2-4,7-14,16,18-19H,5-6,15,17,20H2,1H3/q+1

InChI_3D 1S/C26H27N2O3/c1-27-14-7-10-23(19-27)26(29)30-17-6-5-15-28-16-13-22-18-24(11-12-25(22)28)31-20-21-8-3-2-4-9-21/h2-4,7-14,16,18-19H,5-6,15,17,20H2,1H3/q+1

AuxInfo 1/0/N:21,1,2,3,23,24,4,6,7,5,9,8,10,13,25,12,26,11,14,22,17,15,16,19,18,20,28,27,29,31,30/E:(3,4)(8,9)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;;;d10;s4;;s10s11;s5d14;d6s7;s8d15;s9d11;s16;;s17;;s23;s23;s24;s12s18s25;d13s14s21;d20;s19s22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;3.5155,9.463,0;3.2106,8.5105,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;4.4984,9.6734,0;4.8616,7.9768,0;1.736,-.0012,0;3.8787,7.7664,0;-.8624,-2.5012,0;1.736,1.0058,0;;3.5697,6.8153,0;6.1543,9.1407,0;-.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;5.1765,8.9314,0;2.5915,6.6074,0;-.8653,-.5013,0;4.2388,6.0722,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;3.1798,9.8336,0;2.7217,8.4059,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.6508,10.1496,0;5.1956,7.6048,0;6.0496,9.6297,0;6.259,8.6518,0;6.6432,9.2454,0;-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 CHEMBL111840_m2;CHEMBL1180027

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.sdf

Formula	C₂₆H₂₇N₂O₃
MW	415.51
InChIKey	BYSVZUUNCIGWFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
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	5.28
logP	4.682
PSA	44.34
MR	122.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.15494
PM7_Total_Energy_ev	-4808.48671
PM7_Electronic_Energy_ev	-43072.79324
PM7_Dipole_Debye	10.75064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-5.39
PM7_COSMO_Area_square_ang	423.49
PM7_COSMO_Volue_cubic_ang	519.63
PM7_Electron_Affinity_ev	5.39
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	5.343
PM7_Global_Hardness_ev	2.6715
PM7_Global_Softness_ev	0.3743215422047539
PM7_Chemical_Potential_ev	-8.0615
PM7_Electronigativity_ev	8.0615
PM7_Back_Donation_Energy_ev	-0.667875
PM7_Electrophilicity_ev	12.163163438143366
OPENEYE_Name	4-(5-benzyloxyindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)COc2ccc3c(c2)ccn3CCCCOC(=O)c4ccc[n+](c4)C
Canonical_SMILES	C[n+]1cccc(c1)C(=O)OCCCCn1ccc2c1ccc(c2)OCc1ccccc1
InChI	1/C26H27N2O3/c1-27-14-7-10-23(19-27)26(29)30-17-6-5-15-28-16-13-22-18-24(11-12-25(22)28)31-20-21-8-3-2-4-9-21/h2-4,7-14,16,18-19H,5-6,15,17,20H2,1H3/q+1
InChI_3D	1S/C26H27N2O3/c1-27-14-7-10-23(19-27)26(29)30-17-6-5-15-28-16-13-22-18-24(11-12-25(22)28)31-20-21-8-3-2-4-9-21/h2-4,7-14,16,18-19H,5-6,15,17,20H2,1H3/q+1
AuxInfo	1/0/N:21,1,2,3,23,24,4,6,7,5,9,8,10,13,25,12,26,11,14,22,17,15,16,19,18,20,28,27,29,31,30/E:(3,4)(8,9)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;;;d10;s4;;s10s11;s5d14;d6s7;s8d15;s9d11;s16;;s17;;s23;s23;s24;s12s18s25;d13s14s21;d20;s19s22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;3.5155,9.463,0;3.2106,8.5105,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;4.4984,9.6734,0;4.8616,7.9768,0;1.736,-.0012,0;3.8787,7.7664,0;-.8624,-2.5012,0;1.736,1.0058,0;;3.5697,6.8153,0;6.1543,9.1407,0;-.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;5.1765,8.9314,0;2.5915,6.6074,0;-.8653,-.5013,0;4.2388,6.0722,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;3.1798,9.8336,0;2.7217,8.4059,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.6508,10.1496,0;5.1956,7.6048,0;6.0496,9.6297,0;6.259,8.6518,0;6.6432,9.2454,0;-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	CHEMBL111840_m2;CHEMBL1180027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111840_m2.sdf