CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186955_s0 (2528837)

Formula C₂₇H₃₃N₃O₈

MW 527.57

InChIKey IIGQDHXPZZVVIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

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 3.37

logP 4.7446

PSA 114.92

MR 138.696

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.92336

PM7_Total_Energy_ev -6683.02781

PM7_Electronic_Energy_ev -61317.9062

PM7_Dipole_Debye 3.37557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 545.67

PM7_COSMO_Volue_cubic_ang 626.11

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.7898781630740395

OPENEYE_Name [4-[(2~{S})-5,7-bis[[ethyl(methyl)carbamoyl]oxy]-4-oxo-chroman-2-yl]phenyl] ~{N}-ethyl-~{N}-methyl-carbamate

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3OC(=O)N(C)CC)OC(=O)N(C)CC)O2)OC(=O)N(C)CC

Canonical_SMILES CCN(C(=O)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC(=O)N(CC)C)OC(=O)N(CC)C)C

InChI 1/C27H33N3O8/c1-7-28(4)25(32)35-18-12-10-17(11-13-18)21-16-20(31)24-22(37-21)14-19(36-26(33)29(5)8-2)15-23(24)38-27(34)30(6)9-3/h10-15,21H,7-9,16H2,1-6H3

InChI_3D 1S/C27H33N3O8/c1-7-28(4)25(32)35-18-12-10-17(11-13-18)21-16-20(31)24-22(37-21)14-19(36-26(33)29(5)8-2)15-23(24)38-27(34)30(6)9-3/h10-15,21H,7-9,16H2,1-6H3/t21-/m0/s1

AuxInfo 1/0/N:19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,17,8,10,11,13,18,9,12,7,14,15,16,28,29,30,31,32,33,34,36,37,35,38/E:(10,11)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;;;s13;s8s17;;;;;;;s19;s20;s21;s14s22s25;s15s23s26;s16s24s27;d13;d14;d15;d16;s9s18;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;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:5.8423,1.4627,0;5.5376,-.2453,0;6.8319,1.2862,0;6.5272,-.4218,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.6961,0;1.7374,1.0057,0;7.1794,.3431,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;8.8081,.9322,0;-.8705,2.5031,0;.0012,-1.9973,0;3.4761,-.0036,0;3.4774,1.0034,0;10.4729,-1.1241,0;-3.4671,1.9953,0;1.7322,-3.9983,0;10.4369,1.5214,0;-1.741,4.0005,0;-.8656,-3.4969,0;10.1327,-.1838,0;-2.6026,2.4979,0;.8664,-3.4978,0;9.7926,.7566,0;-1.738,3.0005,0;.0007,-2.9973,0;2.5998,-1.5032,0;8.468,1.8726,0;-.006,3.0057,0;-.8646,-1.4969,0;2.6052,1.5109,0;8.1638,.1675,0;-.8675,1.5031,0;.8675,-1.4978,0;5.6716,1.9327,0;5.2149,-.6272,0;7.1529,1.6696,0;6.6959,-.8925,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;10.9431,-.954,0;10.0027,-1.2942,0;10.643,-1.5943,0;-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;10.0545,1.8435,0;10.8193,1.1992,0;10.7591,1.9038,0;-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;9.6626,-.3538,0;10.6029,-.0137,0;-2.3513,2.0656,0;-2.8539,2.9302,0;1.1167,-3.0649,0;.6162,-3.9307,0;

Duplicates CHEMBL5186955_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.sdf

Formula	C₂₇H₃₃N₃O₈
MW	527.57
InChIKey	IIGQDHXPZZVVIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
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	3.37
logP	4.7446
PSA	114.92
MR	138.696
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.92336
PM7_Total_Energy_ev	-6683.02781
PM7_Electronic_Energy_ev	-61317.9062
PM7_Dipole_Debye	3.37557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	545.67
PM7_COSMO_Volue_cubic_ang	626.11
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.7898781630740395
OPENEYE_Name	[4-[(2~{S})-5,7-bis[[ethyl(methyl)carbamoyl]oxy]-4-oxo-chroman-2-yl]phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3OC(=O)N(C)CC)OC(=O)N(C)CC)O2)OC(=O)N(C)CC
Canonical_SMILES	CCN(C(=O)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC(=O)N(CC)C)OC(=O)N(CC)C)C
InChI	1/C27H33N3O8/c1-7-28(4)25(32)35-18-12-10-17(11-13-18)21-16-20(31)24-22(37-21)14-19(36-26(33)29(5)8-2)15-23(24)38-27(34)30(6)9-3/h10-15,21H,7-9,16H2,1-6H3
InChI_3D	1S/C27H33N3O8/c1-7-28(4)25(32)35-18-12-10-17(11-13-18)21-16-20(31)24-22(37-21)14-19(36-26(33)29(5)8-2)15-23(24)38-27(34)30(6)9-3/h10-15,21H,7-9,16H2,1-6H3/t21-/m0/s1
AuxInfo	1/0/N:19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,17,8,10,11,13,18,9,12,7,14,15,16,28,29,30,31,32,33,34,36,37,35,38/E:(10,11)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;;;s13;s8s17;;;;;;;s19;s20;s21;s14s22s25;s15s23s26;s16s24s27;d13;d14;d15;d16;s9s18;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;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:5.8423,1.4627,0;5.5376,-.2453,0;6.8319,1.2862,0;6.5272,-.4218,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.6961,0;1.7374,1.0057,0;7.1794,.3431,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;8.8081,.9322,0;-.8705,2.5031,0;.0012,-1.9973,0;3.4761,-.0036,0;3.4774,1.0034,0;10.4729,-1.1241,0;-3.4671,1.9953,0;1.7322,-3.9983,0;10.4369,1.5214,0;-1.741,4.0005,0;-.8656,-3.4969,0;10.1327,-.1838,0;-2.6026,2.4979,0;.8664,-3.4978,0;9.7926,.7566,0;-1.738,3.0005,0;.0007,-2.9973,0;2.5998,-1.5032,0;8.468,1.8726,0;-.006,3.0057,0;-.8646,-1.4969,0;2.6052,1.5109,0;8.1638,.1675,0;-.8675,1.5031,0;.8675,-1.4978,0;5.6716,1.9327,0;5.2149,-.6272,0;7.1529,1.6696,0;6.6959,-.8925,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;10.9431,-.954,0;10.0027,-1.2942,0;10.643,-1.5943,0;-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;10.0545,1.8435,0;10.8193,1.1992,0;10.7591,1.9038,0;-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;9.6626,-.3538,0;10.6029,-.0137,0;-2.3513,2.0656,0;-2.8539,2.9302,0;1.1167,-3.0649,0;.6162,-3.9307,0;
Duplicates	CHEMBL5186955_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186955_s0.sdf