CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108899_s0_p7 (9523)

Formula C₂₄H₃₁N₂O₆

MW 443.52

InChIKey SIAXBMJNTBTIQF-WOVOGSPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 1.8501

PSA 79.69

MR 124.597

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.86903

PM7_Total_Energy_ev -5503.26204

PM7_Electronic_Energy_ev -53025.82243

PM7_Dipole_Debye 13.09461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev -3.473

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 540.57

PM7_Electron_Affinity_ev 3.473

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.0075

PM7_Electronigativity_ev 7.0075

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 6.946535047390013

OPENEYE_Name (~{S})-2-(3,4-dimethoxyphenyl)ethyl-methyl-[3-[(7~{R})-8-oxo-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-7-yl]propyl]ammonium

SMILES c1cc(c(cc1CC[NH+](C)CCCC2C(=O)Nc3cc4c(cc3O2)OCCO4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CC[N@H+](CCC[C@H]1Oc2cc3OCCOc3cc2NC1=O)C

InChI 1/C24H30N2O6/c1-26(10-8-16-6-7-18(28-2)21(13-16)29-3)9-4-5-19-24(27)25-17-14-22-23(15-20(17)32-19)31-12-11-30-22/h6-7,13-15,19H,4-5,8-12H2,1-3H3,(H,25,27)/p+1/fC24H31N2O6/h25-26H/q+1

InChI_3D 1S/C24H30N2O6/c1-26(10-8-16-6-7-18(28-2)21(13-16)29-3)9-4-5-19-24(27)25-17-14-22-23(15-20(17)32-19)31-12-11-30-22/h6-7,13-15,19H,4-5,8-12H2,1-3H3,(H,25,27)/p+1/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,22,21,1,2,20,24,23,14,15,3,4,5,6,7,11,16,9,12,8,10,13,25,26,27,31,32,28,29,30/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s4;d5s7;s5d8;s2;s3d11;;;s14;s13;;;;s6;s16;s21;s20;s22;s7s13;s17s23s24;d13;s8s14;s10s15;s9s16;s11s18;s12s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:7.2323,9.056,0;7.5711,9.9969,0;8.8631,8.4634,0;2.6038,-.4989,0;2.6012,1.5123,0;7.8732,8.2884,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;8.561,10.1719,0;9.212,9.4061,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;5.905,5.8133,0;9.884,11.2898,0;10.8399,8.8144,0;7.5303,7.349,0;5.8156,2.6523,0;6.1585,3.5916,0;7.1873,6.4097,0;6.5014,4.531,0;4.3422,-.5013,0;6.8444,5.4703,0;6.0813,-.5006,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;8.8998,11.1128,0;10.1967,9.5802,0;6.7399,8.969,0;7.249,10.3793,0;9.1835,8.0796,0;2.6033,-.9989,0;2.5999,2.0123,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7078,.9214,0;6.0765,6.283,0;5.7336,5.3436,0;5.4354,5.9848,0;9.9725,10.7977,0;9.7955,11.7819,0;10.3761,11.3783,0;10.457,8.4929,0;11.2227,9.136,0;11.1614,8.4316,0;8,7.1776,0;7.0606,7.5205,0;5.3459,2.8237,0;6.2852,2.4808,0;5.6888,3.7631,0;6.6282,3.4202,0;7.657,6.2382,0;6.7177,6.5812,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;7.3141,5.2989,0;

Duplicates CHEMBL108899_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.sdf

Formula	C₂₄H₃₁N₂O₆
MW	443.52
InChIKey	SIAXBMJNTBTIQF-WOVOGSPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	1.8501
PSA	79.69
MR	124.597
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.86903
PM7_Total_Energy_ev	-5503.26204
PM7_Electronic_Energy_ev	-53025.82243
PM7_Dipole_Debye	13.09461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	-3.473
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	540.57
PM7_Electron_Affinity_ev	3.473
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.0075
PM7_Electronigativity_ev	7.0075
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	6.946535047390013
OPENEYE_Name	(~{S})-2-(3,4-dimethoxyphenyl)ethyl-methyl-[3-[(7~{R})-8-oxo-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-7-yl]propyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C)CCCC2C(=O)Nc3cc4c(cc3O2)OCCO4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[N@H+](CCC[C@H]1Oc2cc3OCCOc3cc2NC1=O)C
InChI	1/C24H30N2O6/c1-26(10-8-16-6-7-18(28-2)21(13-16)29-3)9-4-5-19-24(27)25-17-14-22-23(15-20(17)32-19)31-12-11-30-22/h6-7,13-15,19H,4-5,8-12H2,1-3H3,(H,25,27)/p+1/fC24H31N2O6/h25-26H/q+1
InChI_3D	1S/C24H30N2O6/c1-26(10-8-16-6-7-18(28-2)21(13-16)29-3)9-4-5-19-24(27)25-17-14-22-23(15-20(17)32-19)31-12-11-30-22/h6-7,13-15,19H,4-5,8-12H2,1-3H3,(H,25,27)/p+1/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,22,21,1,2,20,24,23,14,15,3,4,5,6,7,11,16,9,12,8,10,13,25,26,27,31,32,28,29,30/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s4;d5s7;s5d8;s2;s3d11;;;s14;s13;;;;s6;s16;s21;s20;s22;s7s13;s17s23s24;d13;s8s14;s10s15;s9s16;s11s18;s12s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:7.2323,9.056,0;7.5711,9.9969,0;8.8631,8.4634,0;2.6038,-.4989,0;2.6012,1.5123,0;7.8732,8.2884,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;8.561,10.1719,0;9.212,9.4061,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;5.905,5.8133,0;9.884,11.2898,0;10.8399,8.8144,0;7.5303,7.349,0;5.8156,2.6523,0;6.1585,3.5916,0;7.1873,6.4097,0;6.5014,4.531,0;4.3422,-.5013,0;6.8444,5.4703,0;6.0813,-.5006,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;8.8998,11.1128,0;10.1967,9.5802,0;6.7399,8.969,0;7.249,10.3793,0;9.1835,8.0796,0;2.6033,-.9989,0;2.5999,2.0123,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7078,.9214,0;6.0765,6.283,0;5.7336,5.3436,0;5.4354,5.9848,0;9.9725,10.7977,0;9.7955,11.7819,0;10.3761,11.3783,0;10.457,8.4929,0;11.2227,9.136,0;11.1614,8.4316,0;8,7.1776,0;7.0606,7.5205,0;5.3459,2.8237,0;6.2852,2.4808,0;5.6888,3.7631,0;6.6282,3.4202,0;7.657,6.2382,0;6.7177,6.5812,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;7.3141,5.2989,0;
Duplicates	CHEMBL108899_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p7.sdf