CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101949_p0 (2098)

Formula C₂₃H₂₉N₃O₄

MW 411.5

InChIKey BENVZSMFIFYRBO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.2577

PSA 74.27

MR 122.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.2704

PM7_Total_Energy_ev -4955.2873

PM7_Electronic_Energy_ev -42991.01418

PM7_Dipole_Debye 6.34783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 432.06

PM7_COSMO_Volue_cubic_ang 495.94

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.575277845816682

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(morpholinomethyl)phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cc(c(c(c2)CN3CCOCC3)O)CN4CCOCC4

Canonical_SMILES O=C(c1ccccc1)Nc1cc(CN2CCOCC2)c(c(c1)CN1CCOCC1)O

InChI 1/C23H29N3O4/c27-22-19(16-25-6-10-29-11-7-25)14-21(24-23(28)18-4-2-1-3-5-18)15-20(22)17-26-8-12-30-13-9-26/h1-5,14-15,27H,6-13,16-17H2,(H,24,28)/f/h24H

InChI_3D 1S/C23H29N3O4/c27-22-19(16-25-6-10-29-11-7-25)14-21(24-23(28)18-4-2-1-3-5-18)15-20(22)17-26-8-12-30-13-9-26/h1-5,14-15,27H,6-13,16-17H2,(H,24,28)

AuxInfo 1/1/N:1,2,3,4,5,14,15,16,17,18,19,20,21,6,7,22,23,8,9,10,11,12,13,26,24,25,30,27,28,29/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)(29,30)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;;;s14;s15;s16;s17;s9;s10;s14s15s22;s16s17s23;s11s13;d13;s18s19;s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:-3.4865,-6.9925,0;-3.4865,-5.9925,0;-2.6234,-7.4976,0;-2.6145,-5.4924,0;-1.7514,-6.9975,0;-.0045,-2.9975,0;.8586,-4.5026,0;-1.7425,-5.9924,0;.8675,-2.4975,0;1.7306,-4.0026,0;-.0046,-3.9976,0;1.7395,-2.9975,0;-.875,-5.495,0;;1.735,0,0;4.3242,-4.5154,0;3.4479,-6.0128,0;0,1.0052,0;1.735,1.0052,0;5.1918,-5.0231,0;4.3154,-6.5205,0;.8675,-1.4975,0;2.5936,-4.5077,0;.8675,-.4975,0;3.4567,-5.0128,0;-.872,-4.495,0;-.0105,-5.9976,0;.8675,1.5129,0;5.1918,-6.0283,0;2.607,-2.5001,0;-3.9203,-7.2412,0;-3.9191,-5.7418,0;-2.6256,-7.9976,0;-2.6145,-4.9924,0;-1.3199,-7.2501,0;-.4371,-2.7469,0;.8564,-5.0026,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.0044,-4.1311,0;4.6475,-4.134,0;3.2736,-6.4815,0;2.9562,-5.9221,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.3646,-4.554,0;5.684,-5.1109,0;4.633,-6.9067,0;3.991,-6.901,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8462,-4.0762,0;2.3411,-4.9392,0;-1.3043,-4.2437,0;2.6084,-2.0001,0;

Duplicates CHEMBL101949_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.sdf

Formula	C₂₃H₂₉N₃O₄
MW	411.5
InChIKey	BENVZSMFIFYRBO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.2577
PSA	74.27
MR	122.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.2704
PM7_Total_Energy_ev	-4955.2873
PM7_Electronic_Energy_ev	-42991.01418
PM7_Dipole_Debye	6.34783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	432.06
PM7_COSMO_Volue_cubic_ang	495.94
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.575277845816682
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(morpholinomethyl)phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(c(c(c2)CN3CCOCC3)O)CN4CCOCC4
Canonical_SMILES	O=C(c1ccccc1)Nc1cc(CN2CCOCC2)c(c(c1)CN1CCOCC1)O
InChI	1/C23H29N3O4/c27-22-19(16-25-6-10-29-11-7-25)14-21(24-23(28)18-4-2-1-3-5-18)15-20(22)17-26-8-12-30-13-9-26/h1-5,14-15,27H,6-13,16-17H2,(H,24,28)/f/h24H
InChI_3D	1S/C23H29N3O4/c27-22-19(16-25-6-10-29-11-7-25)14-21(24-23(28)18-4-2-1-3-5-18)15-20(22)17-26-8-12-30-13-9-26/h1-5,14-15,27H,6-13,16-17H2,(H,24,28)
AuxInfo	1/1/N:1,2,3,4,5,14,15,16,17,18,19,20,21,6,7,22,23,8,9,10,11,12,13,26,24,25,30,27,28,29/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)(29,30)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;;;s14;s15;s16;s17;s9;s10;s14s15s22;s16s17s23;s11s13;d13;s18s19;s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:-3.4865,-6.9925,0;-3.4865,-5.9925,0;-2.6234,-7.4976,0;-2.6145,-5.4924,0;-1.7514,-6.9975,0;-.0045,-2.9975,0;.8586,-4.5026,0;-1.7425,-5.9924,0;.8675,-2.4975,0;1.7306,-4.0026,0;-.0046,-3.9976,0;1.7395,-2.9975,0;-.875,-5.495,0;;1.735,0,0;4.3242,-4.5154,0;3.4479,-6.0128,0;0,1.0052,0;1.735,1.0052,0;5.1918,-5.0231,0;4.3154,-6.5205,0;.8675,-1.4975,0;2.5936,-4.5077,0;.8675,-.4975,0;3.4567,-5.0128,0;-.872,-4.495,0;-.0105,-5.9976,0;.8675,1.5129,0;5.1918,-6.0283,0;2.607,-2.5001,0;-3.9203,-7.2412,0;-3.9191,-5.7418,0;-2.6256,-7.9976,0;-2.6145,-4.9924,0;-1.3199,-7.2501,0;-.4371,-2.7469,0;.8564,-5.0026,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.0044,-4.1311,0;4.6475,-4.134,0;3.2736,-6.4815,0;2.9562,-5.9221,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.3646,-4.554,0;5.684,-5.1109,0;4.633,-6.9067,0;3.991,-6.901,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8462,-4.0762,0;2.3411,-4.9392,0;-1.3043,-4.2437,0;2.6084,-2.0001,0;
Duplicates	CHEMBL101949_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101949_p0.sdf