CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104144_p7 (4284)

Formula C₂₃H₂₅N₂O₃

MW 377.46

InChIKey VKJKMBSENXEVKF-BCNBTEIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.2593

PSA 47.92

MR 114.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.21002

PM7_Total_Energy_ev -4412.92589

PM7_Electronic_Energy_ev -38791.37717

PM7_Dipole_Debye 5.43069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.289

PM7_COSMO_Area_square_ang 372.58

PM7_COSMO_Volue_cubic_ang 454.01

PM7_Electron_Affinity_ev 3.289

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 6.61867042354164

OPENEYE_Name 3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)C3=CC[NH+](CC3)CCOc4cccc5c4OCCO5

Canonical_SMILES C1COc2c(O1)c(OCC[N@@H+]1CCC(=CC1)c1c[nH]c3c1cccc3)ccc2

InChI 1/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2/p+1/fC23H25N2O3/h25H/q+1

InChI_3D 1S/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,15,18,17,19,22,23,20,21,8,16,9,10,11,14,12,13,24,25,28,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d12;d7s13;;s10d15;s15;s16;s18;;s20;;s22;s8s11;s17s19s22;s12s20;s13s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;0,1.0058,0;7.5933,-7.6872,0;.868,-.4978,0;.868,1.5138,0;6.7092,-8.1664,0;7.6261,-6.682,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8584,-7.6305,0;5.8899,-6.6253,0;6.7749,-6.1562,0;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;4.1215,-7.576,0;4.1531,-6.5707,0;5.1098,-4.1001,0;5.9588,-4.6284,0;2.6938,1.3169,0;3.6239,-3.1756,0;4.9769,-8.1087,0;5.04,-6.0984,0;6.8079,-5.1567,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0186,-7.95,0;.8677,-.9978,0;.868,2.0138,0;6.6929,-8.6661,0;8.0667,-6.4457,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;3.9352,-8.04,0;3.6322,-7.4734,0;3.6581,-6.6416,0;3.9978,-6.0955,0;4.8456,-4.5246,0;5.3739,-3.6756,0;6.223,-4.2039,0;5.6947,-5.0529,0;2.8483,1.7924,0;3.4357,-3.6388,0;

Duplicates CHEMBL104144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.sdf

Formula	C₂₃H₂₅N₂O₃
MW	377.46
InChIKey	VKJKMBSENXEVKF-BCNBTEIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.2593
PSA	47.92
MR	114.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.21002
PM7_Total_Energy_ev	-4412.92589
PM7_Electronic_Energy_ev	-38791.37717
PM7_Dipole_Debye	5.43069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.289
PM7_COSMO_Area_square_ang	372.58
PM7_COSMO_Volue_cubic_ang	454.01
PM7_Electron_Affinity_ev	3.289
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	6.61867042354164
OPENEYE_Name	3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)C3=CC[NH+](CC3)CCOc4cccc5c4OCCO5
Canonical_SMILES	C1COc2c(O1)c(OCC[N@@H+]1CCC(=CC1)c1c[nH]c3c1cccc3)ccc2
InChI	1/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2/p+1/fC23H25N2O3/h25H/q+1
InChI_3D	1S/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,15,18,17,19,22,23,20,21,8,16,9,10,11,14,12,13,24,25,28,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d12;d7s13;;s10d15;s15;s16;s18;;s20;;s22;s8s11;s17s19s22;s12s20;s13s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;0,1.0058,0;7.5933,-7.6872,0;.868,-.4978,0;.868,1.5138,0;6.7092,-8.1664,0;7.6261,-6.682,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8584,-7.6305,0;5.8899,-6.6253,0;6.7749,-6.1562,0;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;4.1215,-7.576,0;4.1531,-6.5707,0;5.1098,-4.1001,0;5.9588,-4.6284,0;2.6938,1.3169,0;3.6239,-3.1756,0;4.9769,-8.1087,0;5.04,-6.0984,0;6.8079,-5.1567,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0186,-7.95,0;.8677,-.9978,0;.868,2.0138,0;6.6929,-8.6661,0;8.0667,-6.4457,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;3.9352,-8.04,0;3.6322,-7.4734,0;3.6581,-6.6416,0;3.9978,-6.0955,0;4.8456,-4.5246,0;5.3739,-3.6756,0;6.223,-4.2039,0;5.6947,-5.0529,0;2.8483,1.7924,0;3.4357,-3.6388,0;
Duplicates	CHEMBL104144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p7.sdf