CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108899_s0_p0 (9522)

Formula C₂₄H₃₀N₂O₆

MW 442.51

InChIKey SIAXBMJNTBTIQF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.2672

PSA 78.49

MR 123.34

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.24243

PM7_Total_Energy_ev -5495.54017

PM7_Electronic_Energy_ev -52629.15048

PM7_Dipole_Debye 5.46084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 392.89

PM7_COSMO_Volue_cubic_ang 539.08

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 2.35445

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

SMILES c1cc(c(cc1CCN(C)CCCC2C(=O)Nc3cc4c(cc3O2)OCCO4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCN(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)/f/h25H

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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2599,8.7103,0;4.6212,9.4797,0;3.9279,7.5982,0;2.6038,-.4989,0;2.6012,1.5123,0;4.9183,7.7704,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.6308,9.3076,0;3.2792,8.366,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;7.8294,5.643,0;3.3392,11.0149,0;1.9496,7.2559,0;5.5603,7.0037,0;5.8156,2.6523,0;6.1585,3.5916,0;6.2024,6.237,0;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;2.9922,10.0771,0;2.294,8.1947,0;5.7525,8.7959,0;4.794,9.9489,0;3.7572,7.1283,0;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;7.9157,5.1505,0;7.743,6.1355,0;8.3219,5.7294,0;3.8082,10.8414,0;2.8703,11.1885,0;3.5128,11.4839,0;2.4191,7.0837,0;1.4802,7.428,0;1.7775,6.7864,0;5.177,6.6827,0;5.9437,7.3247,0;6.2852,2.4808,0;5.3459,2.8237,0;5.6888,3.7631,0;6.6282,3.4202,0;5.819,5.916,0;6.5857,6.558,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;

Duplicates CHEMBL108899_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.sdf

Formula	C₂₄H₃₀N₂O₆
MW	442.51
InChIKey	SIAXBMJNTBTIQF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.2672
PSA	78.49
MR	123.34
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.24243
PM7_Total_Energy_ev	-5495.54017
PM7_Electronic_Energy_ev	-52629.15048
PM7_Dipole_Debye	5.46084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	392.89
PM7_COSMO_Volue_cubic_ang	539.08
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	2.35445
OPENEYE_Name	(7~{R})-7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one
SMILES	c1cc(c(cc1CCN(C)CCCC2C(=O)Nc3cc4c(cc3O2)OCCO4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCN(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)/f/h25H
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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2599,8.7103,0;4.6212,9.4797,0;3.9279,7.5982,0;2.6038,-.4989,0;2.6012,1.5123,0;4.9183,7.7704,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.6308,9.3076,0;3.2792,8.366,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;7.8294,5.643,0;3.3392,11.0149,0;1.9496,7.2559,0;5.5603,7.0037,0;5.8156,2.6523,0;6.1585,3.5916,0;6.2024,6.237,0;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;2.9922,10.0771,0;2.294,8.1947,0;5.7525,8.7959,0;4.794,9.9489,0;3.7572,7.1283,0;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;7.9157,5.1505,0;7.743,6.1355,0;8.3219,5.7294,0;3.8082,10.8414,0;2.8703,11.1885,0;3.5128,11.4839,0;2.4191,7.0837,0;1.4802,7.428,0;1.7775,6.7864,0;5.177,6.6827,0;5.9437,7.3247,0;6.2852,2.4808,0;5.3459,2.8237,0;5.6888,3.7631,0;6.6282,3.4202,0;5.819,5.916,0;6.5857,6.558,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;
Duplicates	CHEMBL108899_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108899_s0_p0.sdf