CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191631 (2533971)

Formula C₂₇H₃₁N₃O₈

MW 525.56

InChIKey ICEXDQILSSZUKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.68

logP 4.8115

PSA 118.83

MR 141.114

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.5232

PM7_Total_Energy_ev -6655.44464

PM7_Electronic_Energy_ev -60478.89532

PM7_Dipole_Debye 1.41649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 538.71

PM7_COSMO_Volue_cubic_ang 618.1

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.854326108016469

OPENEYE_Name [4-[5,7-bis[[ethyl(methyl)carbamoyl]oxy]-4-oxo-chromen-3-yl]phenyl] ~{N}-ethyl-~{N}-methyl-carbamate

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)OC(=O)N(C)CC)OC(=O)N(C)CC)OC(=O)N(C)CC

Canonical_SMILES CCN(C(=O)Oc1cc(OC(=O)N(CC)C)cc2c1c(=O)c(co2)c1ccc(cc1)OC(=O)N(CC)C)C

InChI 1/C27H31N3O8/c1-7-28(4)25(32)36-18-12-10-17(11-13-18)20-16-35-21-14-19(37-26(33)29(5)8-2)15-22(23(21)24(20)31)38-27(34)30(6)9-3/h10-16H,7-9H2,1-6H3

InChI_3D 1S/C27H31N3O8/c1-7-28(4)25(32)36-18-12-10-17(11-13-18)20-16-35-21-14-19(37-26(33)29(5)8-2)15-22(23(21)24(20)31)38-27(34)30(6)9-3/h10-16H,7-9H2,1-6H3

AuxInfo 1/0/N:19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,13,7,10,11,14,9,12,8,15,16,17,18,28,29,30,31,32,33,34,35,36,37,38/E:(10,11)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;;;;;;;s19;s20;s21;s16s22s25;s17s23s26;s18s24s27;d15;d16;d17;d18;s9s13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;-.8705,2.5031,0;.0012,-1.9973,0;8.6705,-4.0227,0;-3.4671,1.9953,0;1.7322,-3.9983,0;9.5432,-1.525,0;-1.741,4.0005,0;-.8656,-3.4969,0;8.6732,-3.0227,0;-2.6026,2.4979,0;.8664,-3.4978,0;8.6759,-2.0227,0;-1.738,3.0005,0;.0007,-2.9973,0;2.5998,-1.5032,0;7.8139,-.5204,0;-.006,3.0057,0;-.8646,-1.4969,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;9.1705,-4.024,0;8.1705,-4.0214,0;8.6692,-4.5227,0;-3.7184,2.4276,0;-3.2158,1.5631,0;-3.8993,1.744,0;1.9824,-3.5654,0;1.482,-4.4311,0;2.1651,-4.2485,0;9.2944,-1.0914,0;9.7921,-1.9587,0;9.9769,-1.2762,0;-1.241,4.002,0;-2.241,3.999,0;-1.7425,4.5005,0;-.6158,-3.93,0;-1.1154,-3.0638,0;-1.2988,-3.7467,0;8.1732,-3.0214,0;9.1732,-3.024,0;-2.3513,2.0656,0;-2.8539,2.9302,0;1.1167,-3.0649,0;.6162,-3.9307,0;

Duplicates CHEMBL5191631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.sdf

Formula	C₂₇H₃₁N₃O₈
MW	525.56
InChIKey	ICEXDQILSSZUKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.68
logP	4.8115
PSA	118.83
MR	141.114
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.5232
PM7_Total_Energy_ev	-6655.44464
PM7_Electronic_Energy_ev	-60478.89532
PM7_Dipole_Debye	1.41649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	538.71
PM7_COSMO_Volue_cubic_ang	618.1
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.854326108016469
OPENEYE_Name	[4-[5,7-bis[[ethyl(methyl)carbamoyl]oxy]-4-oxo-chromen-3-yl]phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)OC(=O)N(C)CC)OC(=O)N(C)CC)OC(=O)N(C)CC
Canonical_SMILES	CCN(C(=O)Oc1cc(OC(=O)N(CC)C)cc2c1c(=O)c(co2)c1ccc(cc1)OC(=O)N(CC)C)C
InChI	1/C27H31N3O8/c1-7-28(4)25(32)36-18-12-10-17(11-13-18)20-16-35-21-14-19(37-26(33)29(5)8-2)15-22(23(21)24(20)31)38-27(34)30(6)9-3/h10-16H,7-9H2,1-6H3
InChI_3D	1S/C27H31N3O8/c1-7-28(4)25(32)36-18-12-10-17(11-13-18)20-16-35-21-14-19(37-26(33)29(5)8-2)15-22(23(21)24(20)31)38-27(34)30(6)9-3/h10-16H,7-9H2,1-6H3
AuxInfo	1/0/N:19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,13,7,10,11,14,9,12,8,15,16,17,18,28,29,30,31,32,33,34,35,36,37,38/E:(10,11)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;;;;;;;s19;s20;s21;s16s22s25;s17s23s26;s18s24s27;d15;d16;d17;d18;s9s13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;-.8705,2.5031,0;.0012,-1.9973,0;8.6705,-4.0227,0;-3.4671,1.9953,0;1.7322,-3.9983,0;9.5432,-1.525,0;-1.741,4.0005,0;-.8656,-3.4969,0;8.6732,-3.0227,0;-2.6026,2.4979,0;.8664,-3.4978,0;8.6759,-2.0227,0;-1.738,3.0005,0;.0007,-2.9973,0;2.5998,-1.5032,0;7.8139,-.5204,0;-.006,3.0057,0;-.8646,-1.4969,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;9.1705,-4.024,0;8.1705,-4.0214,0;8.6692,-4.5227,0;-3.7184,2.4276,0;-3.2158,1.5631,0;-3.8993,1.744,0;1.9824,-3.5654,0;1.482,-4.4311,0;2.1651,-4.2485,0;9.2944,-1.0914,0;9.7921,-1.9587,0;9.9769,-1.2762,0;-1.241,4.002,0;-2.241,3.999,0;-1.7425,4.5005,0;-.6158,-3.93,0;-1.1154,-3.0638,0;-1.2988,-3.7467,0;8.1732,-3.0214,0;9.1732,-3.024,0;-2.3513,2.0656,0;-2.8539,2.9302,0;1.1167,-3.0649,0;.6162,-3.9307,0;
Duplicates	CHEMBL5191631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191631.sdf