CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191901_p0 (2534240)

Formula C₂₅H₂₅ClN₄O₄

MW 480.95

InChIKey MUIZPZRGJFFIQB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.4571

PSA 81.76

MR 133.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.1713

PM7_Total_Energy_ev -5597.94977

PM7_Electronic_Energy_ev -51842.07547

PM7_Dipole_Debye 7.01791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 440.65

PM7_COSMO_Volue_cubic_ang 564.11

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.9439921146724557

OPENEYE_Name 5-[(3-chlorophenoxy)methyl]-~{N}-[1-(2-morpholinoethyl)benzimidazol-2-yl]furan-2-carboxamide

SMILES c1ccc2c(c1)nc(n2CCN3CCOCC3)NC(=O)c4ccc(o4)COc5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)OCc1ccc(o1)C(=O)Nc1nc2c(n1CCN1CCOCC1)cccc2

InChI 1/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)/f/h28H

InChI_3D 1S/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)

AuxInfo 1/1/N:1,2,3,7,6,4,5,9,8,25,24,19,20,21,22,10,23,14,13,16,11,12,15,18,17,34,26,29,28,27,30,32,33,31/E:(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s6d10;d7s10;d8;d9;;s15;;;s19;s20;s16;;s24;s11d17;s12s17s24;s19s20s25;s17s18;d18;s15s16;s21s22;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;11.5852,-1.8082,0;.868,-.4979,0;.868,1.5137,0;10.6706,-2.2127,0;11.6898,-.8085,0;6.3711,.4471,0;7.3237,.1381,0;9.9643,-.6279,0;1.736,-.0013,0;1.736,1.0058,0;9.8596,-1.6276,0;10.8799,-.2132,0;5.7858,-.3637,0;7.3266,-.8635,0;3.2858,.5022,0;4.7858,-.3637,0;2.9497,4.9112,0;4.5997,4.375,0;3.2603,5.8672,0;4.9104,5.331,0;8.1367,-1.4498,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;3.621,4.1699,0;4.2858,.5023,0;4.2859,-1.2298,0;6.3715,-1.1748,0;4.2423,6.0819,0;8.9468,-2.036,0;10.984,.7813,0;-.4327,-.2506,0;-.4337,1.2545,0;11.9894,-2.1025,0;.8677,-.9979,0;.868,2.0137,0;10.6186,-2.71,0;12.1471,-.6063,0;6.2157,.9223,0;7.7277,.4326,0;9.5588,-.3353,0;2.6426,4.5166,0;2.508,5.1455,0;5.0948,4.3049,0;4.6162,3.8753,0;2.7651,5.9358,0;3.2409,6.3668,0;5.2198,5.7238,0;5.3514,5.0954,0;7.8436,-1.8548,0;8.4299,-1.0447,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;4.5358,.9353,0;

Duplicates CHEMBL5191901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.sdf

Formula	C₂₅H₂₅ClN₄O₄
MW	480.95
InChIKey	MUIZPZRGJFFIQB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.4571
PSA	81.76
MR	133.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.1713
PM7_Total_Energy_ev	-5597.94977
PM7_Electronic_Energy_ev	-51842.07547
PM7_Dipole_Debye	7.01791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	440.65
PM7_COSMO_Volue_cubic_ang	564.11
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.9439921146724557
OPENEYE_Name	5-[(3-chlorophenoxy)methyl]-~{N}-[1-(2-morpholinoethyl)benzimidazol-2-yl]furan-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2CCN3CCOCC3)NC(=O)c4ccc(o4)COc5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)OCc1ccc(o1)C(=O)Nc1nc2c(n1CCN1CCOCC1)cccc2
InChI	1/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)/f/h28H
InChI_3D	1S/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)
AuxInfo	1/1/N:1,2,3,7,6,4,5,9,8,25,24,19,20,21,22,10,23,14,13,16,11,12,15,18,17,34,26,29,28,27,30,32,33,31/E:(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s6d10;d7s10;d8;d9;;s15;;;s19;s20;s16;;s24;s11d17;s12s17s24;s19s20s25;s17s18;d18;s15s16;s21s22;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;11.5852,-1.8082,0;.868,-.4979,0;.868,1.5137,0;10.6706,-2.2127,0;11.6898,-.8085,0;6.3711,.4471,0;7.3237,.1381,0;9.9643,-.6279,0;1.736,-.0013,0;1.736,1.0058,0;9.8596,-1.6276,0;10.8799,-.2132,0;5.7858,-.3637,0;7.3266,-.8635,0;3.2858,.5022,0;4.7858,-.3637,0;2.9497,4.9112,0;4.5997,4.375,0;3.2603,5.8672,0;4.9104,5.331,0;8.1367,-1.4498,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;3.621,4.1699,0;4.2858,.5023,0;4.2859,-1.2298,0;6.3715,-1.1748,0;4.2423,6.0819,0;8.9468,-2.036,0;10.984,.7813,0;-.4327,-.2506,0;-.4337,1.2545,0;11.9894,-2.1025,0;.8677,-.9979,0;.868,2.0137,0;10.6186,-2.71,0;12.1471,-.6063,0;6.2157,.9223,0;7.7277,.4326,0;9.5588,-.3353,0;2.6426,4.5166,0;2.508,5.1455,0;5.0948,4.3049,0;4.6162,3.8753,0;2.7651,5.9358,0;3.2409,6.3668,0;5.2198,5.7238,0;5.3514,5.0954,0;7.8436,-1.8548,0;8.4299,-1.0447,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;4.5358,.9353,0;
Duplicates	CHEMBL5191901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p0.sdf