CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190302 (2532501)

Formula C₂₅H₂₃ClN₂O₄

MW 450.92

InChIKey RMBURGREAJOGRF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

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 4.91

logP 6.1584

PSA 84.33

MR 127.054

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.90136

PM7_Total_Energy_ev -5200.90335

PM7_Electronic_Energy_ev -47673.09716

PM7_Dipole_Debye 4.72237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 404.03

PM7_COSMO_Volue_cubic_ang 540.55

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.0504413813305558

OPENEYE_Name [8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(5-chloro-1~{H}-indol-3-yl)ethyl]carbamate

SMILES c1cc(c(c2c1ccc(=O)o2)CC=C(C)C)OC(=O)NCCc3c[nH]c4c3cc(cc4)Cl

Canonical_SMILES CC(=CCc1c(ccc2c1oc(=O)cc2)OC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C

InChI 1/C25H23ClN2O4/c1-15(2)3-7-19-22(9-4-16-5-10-23(29)32-24(16)19)31-25(30)27-12-11-17-14-28-21-8-6-18(26)13-20(17)21/h3-6,8-10,13-14,28H,7,11-12H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H23ClN2O4/c1-15(2)3-7-19-22(9-4-16-5-10-23(29)32-24(16)19)31-25(30)27-12-11-17-14-28-21-8-6-18(26)13-20(17)21/h3-6,8-10,13-14,28H,7,11-12H2,1-2H3,(H,27,30)

AuxInfo 1/1/N:21,22,18,1,15,4,23,2,3,16,24,25,5,6,19,8,9,14,10,7,11,13,17,12,20,32,27,26,28,29,31,30/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;d6s7;;s2d7;d8s10;s3d10;s4d5;s8;d15;s16;;d18;;s19;s19;s10s18;s9;s24;s6s11;s20s25;d17;d20;s12s17;s13s20;s14;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.9386,-6.1344,0;.868,1.5138,0;1.6083,-5.3909,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.241,-7.0876,0;2.6938,-.3125,0;2.905,-6.5586,0;1.736,1.0058,0;2.2249,-7.3013,0;2.5913,-5.603,0;;.5675,-7.8289,0;.8717,-8.7881,0;1.8558,-9.0017,0;4.8601,-6.9797,0;5.1666,-7.9316,0;2.9515,-3.9088,0;4.4955,-8.673,0;6.1442,-8.1422,0;3.8826,-6.7692,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1596,-9.9544,0;1.9734,-3.7009,0;2.5358,-8.2562,0;3.2605,-4.8599,0;-.8653,-.5013,0;.4499,-6.0287,0;.868,2.0138,0;1.4545,-4.9151,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;.0791,-7.7221,0;.535,-9.1577,0;5.1957,-6.6091,0;4.1248,-8.3374,0;4.8661,-9.0085,0;4.1599,-9.0436,0;6.0389,-8.631,0;6.2494,-7.6534,0;6.633,-8.2474,0;3.9878,-6.2804,0;3.7773,-7.258,0;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 CHEMBL5190302

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.sdf

Formula	C₂₅H₂₃ClN₂O₄
MW	450.92
InChIKey	RMBURGREAJOGRF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
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	4.91
logP	6.1584
PSA	84.33
MR	127.054
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.90136
PM7_Total_Energy_ev	-5200.90335
PM7_Electronic_Energy_ev	-47673.09716
PM7_Dipole_Debye	4.72237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	404.03
PM7_COSMO_Volue_cubic_ang	540.55
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.0504413813305558
OPENEYE_Name	[8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(5-chloro-1~{H}-indol-3-yl)ethyl]carbamate
SMILES	c1cc(c(c2c1ccc(=O)o2)CC=C(C)C)OC(=O)NCCc3c[nH]c4c3cc(cc4)Cl
Canonical_SMILES	CC(=CCc1c(ccc2c1oc(=O)cc2)OC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C
InChI	1/C25H23ClN2O4/c1-15(2)3-7-19-22(9-4-16-5-10-23(29)32-24(16)19)31-25(30)27-12-11-17-14-28-21-8-6-18(26)13-20(17)21/h3-6,8-10,13-14,28H,7,11-12H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H23ClN2O4/c1-15(2)3-7-19-22(9-4-16-5-10-23(29)32-24(16)19)31-25(30)27-12-11-17-14-28-21-8-6-18(26)13-20(17)21/h3-6,8-10,13-14,28H,7,11-12H2,1-2H3,(H,27,30)
AuxInfo	1/1/N:21,22,18,1,15,4,23,2,3,16,24,25,5,6,19,8,9,14,10,7,11,13,17,12,20,32,27,26,28,29,31,30/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;d6s7;;s2d7;d8s10;s3d10;s4d5;s8;d15;s16;;d18;;s19;s19;s10s18;s9;s24;s6s11;s20s25;d17;d20;s12s17;s13s20;s14;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.9386,-6.1344,0;.868,1.5138,0;1.6083,-5.3909,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.241,-7.0876,0;2.6938,-.3125,0;2.905,-6.5586,0;1.736,1.0058,0;2.2249,-7.3013,0;2.5913,-5.603,0;;.5675,-7.8289,0;.8717,-8.7881,0;1.8558,-9.0017,0;4.8601,-6.9797,0;5.1666,-7.9316,0;2.9515,-3.9088,0;4.4955,-8.673,0;6.1442,-8.1422,0;3.8826,-6.7692,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1596,-9.9544,0;1.9734,-3.7009,0;2.5358,-8.2562,0;3.2605,-4.8599,0;-.8653,-.5013,0;.4499,-6.0287,0;.868,2.0138,0;1.4545,-4.9151,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;.0791,-7.7221,0;.535,-9.1577,0;5.1957,-6.6091,0;4.1248,-8.3374,0;4.8661,-9.0085,0;4.1599,-9.0436,0;6.0389,-8.631,0;6.2494,-7.6534,0;6.633,-8.2474,0;3.9878,-6.2804,0;3.7773,-7.258,0;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	CHEMBL5190302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190302.sdf