CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191901_p7 (2534241)

Formula C₂₅H₂₆ClN₄O₄

MW 481.96

InChIKey MUIZPZRGJFFIQB-OZHMQCFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.6713

PSA 82.96

MR 134.244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.52883

PM7_Total_Energy_ev -5604.86656

PM7_Electronic_Energy_ev -52028.76138

PM7_Dipole_Debye 13.26149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.173

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 450.37

PM7_COSMO_Volue_cubic_ang 566.61

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 11.173

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -7.6735

PM7_Electronigativity_ev 7.6735

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 8.413002178882698

OPENEYE_Name 5-[(3-chlorophenoxy)methyl]-~{N}-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]furan-2-carboxamide

SMILES c1ccc2c(c1)nc(n2CC[NH+]3CCOCC3)NC(=O)c4ccc(o4)COc5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)OCc1ccc(o1)C(=O)Nc1nc2c(n1CC[NH+]1CCOCC1)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)/p+1/fC25H26ClN4O4/h28-29H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.814,5.8825,0;4.7348,4.412,0;4.666,6.416,0;5.5867,4.9455,0;8.1367,-1.4498,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;3.8527,4.8832,0;4.2858,.5023,0;4.2859,-1.2298,0;6.3715,-1.1748,0;5.5567,5.9502,0;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;3.3252,5.7771,0;3.6258,6.3457,0;5.0693,4.0404,0;4.4266,4.0183,0;4.3303,6.7866,0;4.9719,6.8115,0;6.0761,5.048,0;5.7736,4.4817,0;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;3.3575,4.9519,0;

Duplicates CHEMBL5191901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.sdf

Formula	C₂₅H₂₆ClN₄O₄
MW	481.96
InChIKey	MUIZPZRGJFFIQB-OZHMQCFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.6713
PSA	82.96
MR	134.244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.52883
PM7_Total_Energy_ev	-5604.86656
PM7_Electronic_Energy_ev	-52028.76138
PM7_Dipole_Debye	13.26149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.173
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	450.37
PM7_COSMO_Volue_cubic_ang	566.61
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	11.173
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-7.6735
PM7_Electronigativity_ev	7.6735
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	8.413002178882698
OPENEYE_Name	5-[(3-chlorophenoxy)methyl]-~{N}-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]furan-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2CC[NH+]3CCOCC3)NC(=O)c4ccc(o4)COc5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)OCc1ccc(o1)C(=O)Nc1nc2c(n1CC[NH+]1CCOCC1)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)/p+1/fC25H26ClN4O4/h28-29H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.814,5.8825,0;4.7348,4.412,0;4.666,6.416,0;5.5867,4.9455,0;8.1367,-1.4498,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;3.8527,4.8832,0;4.2858,.5023,0;4.2859,-1.2298,0;6.3715,-1.1748,0;5.5567,5.9502,0;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;3.3252,5.7771,0;3.6258,6.3457,0;5.0693,4.0404,0;4.4266,4.0183,0;4.3303,6.7866,0;4.9719,6.8115,0;6.0761,5.048,0;5.7736,4.4817,0;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;3.3575,4.9519,0;
Duplicates	CHEMBL5191901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191901_p7.sdf