CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108202_p7 (8766)

Formula C₂₅H₃₆ClN₄O₄

MW 492.04

InChIKey QTRLBFOGRYRBHO-YGYLGSBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.5151

PSA 115.38

MR 135.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.62975

PM7_Total_Energy_ev -5743.86687

PM7_Electronic_Energy_ev -57652.78893

PM7_Dipole_Debye 6.45386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -3.128

PM7_COSMO_Area_square_ang 468.31

PM7_COSMO_Volue_cubic_ang 613.65

PM7_Electron_Affinity_ev 3.128

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -7.3495

PM7_Electronigativity_ev 7.3495

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 6.397625281298117

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[5-chloro-2-[2-(cyclopropylamino)-2-oxo-ethoxy]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1OCC(=O)NC2CC2)CNC(=O)C3CCCN3C(=O)C(C4CCCCC4)[NH3+])Cl

Canonical_SMILES O=C(NC1CC1)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl

InChI 1/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/p+1/fC25H36ClN4O4/h27-29H/q+1

InChI_3D 1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/p+1/t20-,23+/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,17,18,1,19,3,23,24,21,4,6,22,20,5,9,25,7,8,34,27,28,29,26,32,30,31,33/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;;s17;s13;s7s14;s15s16;s17s18;s4;s9;s8s21;s8s19s20;s25;s7s23;s9s22;d7;d8;d9;s5s24;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s27;s28;s29;s27;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;8.9875,-.9043,0;9.7535,-.2615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;8.8124,.0821,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;7.8124,.0818,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;9.2376,-1.3372,0;8.5178,-1.0757,0;10.0038,.1713,0;10.1364,-.583,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;8.8994,.5745,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;7.5626,-.3514,0;-1.1167,2.4911,0;

Duplicates CHEMBL108202_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.sdf

Formula	C₂₅H₃₆ClN₄O₄
MW	492.04
InChIKey	QTRLBFOGRYRBHO-YGYLGSBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.5151
PSA	115.38
MR	135.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.62975
PM7_Total_Energy_ev	-5743.86687
PM7_Electronic_Energy_ev	-57652.78893
PM7_Dipole_Debye	6.45386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-3.128
PM7_COSMO_Area_square_ang	468.31
PM7_COSMO_Volue_cubic_ang	613.65
PM7_Electron_Affinity_ev	3.128
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-7.3495
PM7_Electronigativity_ev	7.3495
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	6.397625281298117
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[5-chloro-2-[2-(cyclopropylamino)-2-oxo-ethoxy]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1OCC(=O)NC2CC2)CNC(=O)C3CCCN3C(=O)C(C4CCCCC4)[NH3+])Cl
Canonical_SMILES	O=C(NC1CC1)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl
InChI	1/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/p+1/fC25H36ClN4O4/h27-29H/q+1
InChI_3D	1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/p+1/t20-,23+/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,17,18,1,19,3,23,24,21,4,6,22,20,5,9,25,7,8,34,27,28,29,26,32,30,31,33/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;;s17;s13;s7s14;s15s16;s17s18;s4;s9;s8s21;s8s19s20;s25;s7s23;s9s22;d7;d8;d9;s5s24;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s27;s28;s29;s27;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;8.9875,-.9043,0;9.7535,-.2615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;8.8124,.0821,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;7.8124,.0818,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;9.2376,-1.3372,0;8.5178,-1.0757,0;10.0038,.1713,0;10.1364,-.583,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;8.8994,.5745,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;7.5626,-.3514,0;-1.1167,2.4911,0;
Duplicates	CHEMBL108202_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p7.sdf