CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196211 (2538965)

Formula C₂₆H₂₆N₂O₄

MW 430.5

InChIKey PJABYABDGPGCOW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.8134

PSA 84.33

MR 127.01

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.57432

PM7_Total_Energy_ev -5097.50684

PM7_Electronic_Energy_ev -47941.75515

PM7_Dipole_Debye 3.85338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 399.82

PM7_COSMO_Volue_cubic_ang 538.03

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.9247514270182116

OPENEYE_Name [8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]carbamate

SMILES c1ccc2c(c1)c(c([nH]2)C)CCNC(=O)Oc3ccc4c(c3CC=C(C)C)oc(=O)cc4

Canonical_SMILES CC(=CCc1c(ccc2c1oc(=O)cc2)OC(=O)NCCc1c(C)[nH]c2c1cccc2)C

InChI 1/C26H26N2O4/c1-16(2)8-11-21-23(12-9-18-10-13-24(29)32-25(18)21)31-26(30)27-15-14-19-17(3)28-22-7-5-4-6-20(19)22/h4-10,12-13,28H,11,14-15H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H26N2O4/c1-16(2)8-11-21-23(12-9-18-10-13-24(29)32-25(18)21)31-26(30)27-15-14-19-17(3)28-22-7-5-4-6-20(19)22/h4-10,12-13,28H,11,14-15H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:22,23,21,1,2,3,5,18,4,15,24,6,16,25,26,19,14,8,9,7,10,11,13,17,12,20,28,27,29,30,32,31/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;;d5s7;d8s10;s6d10;d9;s8;d15;s16;;d18;;s14;s19;s19;s10s18;s9;s25;s11s14;s20s26;d17;d20;s12s17;s13s20;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,1.0058,0;.868,-.4978,0;.9483,-6.1432,0;.868,1.5138,0;1.6178,-5.3995,0;1.736,-.0012,0;-.0312,-5.942,0;2.6938,-.3125,0;.3211,-4.2319,0;1.736,1.0058,0;-.3465,-4.9857,0;1.3042,-4.444,0;3.2858,.5023,0;-.6981,-6.6892,0;-1.6838,-6.4869,0;-1.9991,-5.5305,0;-.3019,-2.3314,0;-1.2806,-2.126,0;2.9515,-3.9088,0;4.2858,.5024,0;-1.9478,-2.8709,0;-1.5921,-1.1757,0;.0096,-3.2816,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-2.9783,-5.3277,0;3.2605,-4.8599,0;-1.3286,-4.7763,0;1.9734,-3.7009,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.1045,-6.6182,0;.868,2.0138,0;2.1071,-5.5028,0;-.5409,-7.1638,0;-2.0163,-6.8603,0;.0317,-1.9589,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.5753,-3.2045,0;-2.3202,-2.5373,0;-2.2814,-3.2433,0;-1.1169,-1.02,0;-2.0672,-1.3315,0;-1.7478,-.7006,0;.4847,-3.1259,0;-.4655,-3.4374,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates CHEMBL5196211

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.sdf

Formula	C₂₆H₂₆N₂O₄
MW	430.5
InChIKey	PJABYABDGPGCOW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.8134
PSA	84.33
MR	127.01
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.57432
PM7_Total_Energy_ev	-5097.50684
PM7_Electronic_Energy_ev	-47941.75515
PM7_Dipole_Debye	3.85338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	399.82
PM7_COSMO_Volue_cubic_ang	538.03
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.9247514270182116
OPENEYE_Name	[8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]carbamate
SMILES	c1ccc2c(c1)c(c([nH]2)C)CCNC(=O)Oc3ccc4c(c3CC=C(C)C)oc(=O)cc4
Canonical_SMILES	CC(=CCc1c(ccc2c1oc(=O)cc2)OC(=O)NCCc1c(C)[nH]c2c1cccc2)C
InChI	1/C26H26N2O4/c1-16(2)8-11-21-23(12-9-18-10-13-24(29)32-25(18)21)31-26(30)27-15-14-19-17(3)28-22-7-5-4-6-20(19)22/h4-10,12-13,28H,11,14-15H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H26N2O4/c1-16(2)8-11-21-23(12-9-18-10-13-24(29)32-25(18)21)31-26(30)27-15-14-19-17(3)28-22-7-5-4-6-20(19)22/h4-10,12-13,28H,11,14-15H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:22,23,21,1,2,3,5,18,4,15,24,6,16,25,26,19,14,8,9,7,10,11,13,17,12,20,28,27,29,30,32,31/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;;d5s7;d8s10;s6d10;d9;s8;d15;s16;;d18;;s14;s19;s19;s10s18;s9;s25;s11s14;s20s26;d17;d20;s12s17;s13s20;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,1.0058,0;.868,-.4978,0;.9483,-6.1432,0;.868,1.5138,0;1.6178,-5.3995,0;1.736,-.0012,0;-.0312,-5.942,0;2.6938,-.3125,0;.3211,-4.2319,0;1.736,1.0058,0;-.3465,-4.9857,0;1.3042,-4.444,0;3.2858,.5023,0;-.6981,-6.6892,0;-1.6838,-6.4869,0;-1.9991,-5.5305,0;-.3019,-2.3314,0;-1.2806,-2.126,0;2.9515,-3.9088,0;4.2858,.5024,0;-1.9478,-2.8709,0;-1.5921,-1.1757,0;.0096,-3.2816,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-2.9783,-5.3277,0;3.2605,-4.8599,0;-1.3286,-4.7763,0;1.9734,-3.7009,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.1045,-6.6182,0;.868,2.0138,0;2.1071,-5.5028,0;-.5409,-7.1638,0;-2.0163,-6.8603,0;.0317,-1.9589,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.5753,-3.2045,0;-2.3202,-2.5373,0;-2.2814,-3.2433,0;-1.1169,-1.02,0;-2.0672,-1.3315,0;-1.7478,-.7006,0;.4847,-3.1259,0;-.4655,-3.4374,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	CHEMBL5196211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196211.sdf