CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187045 (2528923)

Formula C₂₈H₃₆N₄O₃

MW 476.62

InChIKey HTNKYLZCROSXPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.2976

PSA 67.67

MR 143.387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.50461

PM7_Total_Energy_ev -5555.33365

PM7_Electronic_Energy_ev -53780.22905

PM7_Dipole_Debye 9.45561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 497.21

PM7_COSMO_Volue_cubic_ang 619.82

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.4197256267409473

OPENEYE_Name [4-[[5-(diethylcarbamoyl)-1-isopentyl-benzimidazol-2-yl]methyl]phenyl] azetidine-1-carboxylate

SMILES c1cc2c(cc1C(=O)N(CC)CC)nc(n2CCC(C)C)Cc3ccc(cc3)OC(=O)N4CCC4

Canonical_SMILES CCN(C(=O)c1ccc2c(c1)nc(n2CCC(C)C)Cc1ccc(cc1)OC(=O)N1CCC1)CC

InChI 1/C28H36N4O3/c1-5-30(6-2)27(33)22-10-13-25-24(19-22)29-26(32(25)17-14-20(3)4)18-21-8-11-23(12-9-21)35-28(34)31-15-7-16-31/h8-13,19-20H,5-7,14-18H2,1-4H3

InChI_3D 1S/C28H36N4O3/c1-5-30(6-2)27(33)22-10-13-25-24(19-22)29-26(32(25)17-14-20(3)4)18-21-8-11-23(12-9-21)35-28(34)31-15-7-16-31/h8-13,19-20H,5-7,14-18H2,1-4H3

AuxInfo 1/0/N:19,20,21,22,26,27,16,2,3,1,5,6,4,24,17,18,25,23,7,28,9,8,12,10,11,13,14,15,29,32,31,30,33,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;;;;;s9s13;;s24;s19;s20;s21s22s24;s10d13;s11s13s25;s15s17s18;s14s26s27;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7961,.3627,0;11.2102,.3629,0;10.5032,-.3442,0;10.5032,1.0699,0;-2.3838,.6159,0;-4.1117,-2.3866,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;3.3119,2.2131,0;3.0029,1.262,0;-2.3824,-.3841,0;-3.2464,-1.8854,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;9.7961,.3628,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;8.2961,1.2287,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;11.5638,.7165,0;11.5638,.0094,0;10.8568,-.6977,0;10.1497,-.6978,0;10.1496,1.4234,0;10.8567,1.4235,0;-1.8838,.6166,0;-2.8838,.6152,0;-2.3845,1.1159,0;-4.3623,-1.9539,0;-3.8611,-2.8192,0;-4.5444,-2.6372,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-3.497,-1.4527,0;-2.9958,-2.318,0;3.1454,3.3187,0;

Duplicates CHEMBL5187045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.sdf

Formula	C₂₈H₃₆N₄O₃
MW	476.62
InChIKey	HTNKYLZCROSXPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.2976
PSA	67.67
MR	143.387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.50461
PM7_Total_Energy_ev	-5555.33365
PM7_Electronic_Energy_ev	-53780.22905
PM7_Dipole_Debye	9.45561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	497.21
PM7_COSMO_Volue_cubic_ang	619.82
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.4197256267409473
OPENEYE_Name	[4-[[5-(diethylcarbamoyl)-1-isopentyl-benzimidazol-2-yl]methyl]phenyl] azetidine-1-carboxylate
SMILES	c1cc2c(cc1C(=O)N(CC)CC)nc(n2CCC(C)C)Cc3ccc(cc3)OC(=O)N4CCC4
Canonical_SMILES	CCN(C(=O)c1ccc2c(c1)nc(n2CCC(C)C)Cc1ccc(cc1)OC(=O)N1CCC1)CC
InChI	1/C28H36N4O3/c1-5-30(6-2)27(33)22-10-13-25-24(19-22)29-26(32(25)17-14-20(3)4)18-21-8-11-23(12-9-21)35-28(34)31-15-7-16-31/h8-13,19-20H,5-7,14-18H2,1-4H3
InChI_3D	1S/C28H36N4O3/c1-5-30(6-2)27(33)22-10-13-25-24(19-22)29-26(32(25)17-14-20(3)4)18-21-8-11-23(12-9-21)35-28(34)31-15-7-16-31/h8-13,19-20H,5-7,14-18H2,1-4H3
AuxInfo	1/0/N:19,20,21,22,26,27,16,2,3,1,5,6,4,24,17,18,25,23,7,28,9,8,12,10,11,13,14,15,29,32,31,30,33,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;;;;;s9s13;;s24;s19;s20;s21s22s24;s10d13;s11s13s25;s15s17s18;s14s26s27;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7961,.3627,0;11.2102,.3629,0;10.5032,-.3442,0;10.5032,1.0699,0;-2.3838,.6159,0;-4.1117,-2.3866,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;3.3119,2.2131,0;3.0029,1.262,0;-2.3824,-.3841,0;-3.2464,-1.8854,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;9.7961,.3628,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;8.2961,1.2287,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;11.5638,.7165,0;11.5638,.0094,0;10.8568,-.6977,0;10.1497,-.6978,0;10.1496,1.4234,0;10.8567,1.4235,0;-1.8838,.6166,0;-2.8838,.6152,0;-2.3845,1.1159,0;-4.3623,-1.9539,0;-3.8611,-2.8192,0;-4.5444,-2.6372,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-3.497,-1.4527,0;-2.9958,-2.318,0;3.1454,3.3187,0;
Duplicates	CHEMBL5187045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187045.sdf