CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102978_p7 (3084)

Formula C₂₃H₂₇ClN₇O₂

MW 468.97

InChIKey VZAGWUFIJOYRPO-OWFFZRSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.495

PSA 120.65

MR 128.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.33621

PM7_Total_Energy_ev -5342.84952

PM7_Electronic_Energy_ev -51245.96086

PM7_Dipole_Debye 13.2347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.99

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 556.86

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.99

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -7.901

PM7_Electronigativity_ev 7.901

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 7.633382367326975

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-[2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-2-oxo-ethyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3cc(ccc3n4cnnn4)Cl)[NH3+]

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1cc(Cl)ccc1n1cnnn1

InChI 1/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/p+1/fC23H27ClN7O2/h25-26H/q+1

InChI_3D 1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,16,4,5,17,7,6,18,20,8,22,21,9,10,11,13,19,23,12,15,14,33,29,30,24,25,26,28,27,32,31/E:(2,3)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;;;s16;s16;s17;s10;s11;s15s19;s14s20;d9;s24;d25;s9s12s26;s14s18s19;s23;s15s21;d14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;s29;/rC:-3.6962,-4.3737,0;-4.6962,-4.377,0;-3.194,-3.5089,0;-5.1991,-3.5067,0;-3.6969,-2.6386,0;1.6725,2.0897,0;1.671,3.0949,0;-.064,3.0923,0;;-4.702,-2.6331,0;-.0625,2.0871,0;.8058,1.5909,0;.8027,3.6013,0;-4.8369,-.4011,0;-2.6591,1.5793,0;-5.3413,2.8906,0;-4.3398,2.8925,0;-5.646,1.9382,0;-4.0262,1.9413,0;-5.2024,-1.7672,0;-.927,1.5845,0;-3.5236,1.0768,0;-5.7027,-.9014,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.8375,1.3489,0;-6.5685,-1.4017,0;-1.7916,1.0819,0;-3.9706,-.9007,0;-2.662,2.5793,0;.8012,4.6013,0;-3.446,-4.8066,0;-4.9454,-4.8105,0;-2.694,-3.5095,0;-5.6991,-3.5084,0;-3.4458,-2.2062,0;2.1055,1.8398,0;2.1043,3.3443,0;-.4982,3.3403,0;-.4756,.1543,0;-5.2904,3.388,0;-5.8307,2.9927,0;-3.8511,2.9982,0;-4.3934,3.3896,0;-6.1033,2.1404,0;-5.8958,1.5051,0;-3.5701,2.1463,0;-5.6353,-2.0174,0;-4.7694,-1.5171,0;-.6757,1.1522,0;-1.1783,2.0168,0;-3.9559,.8255,0;-3.2723,.6445,0;-5.9529,-.4685,0;-6.3184,-1.8347,0;-6.8187,-.9688,0;-1.7901,.5819,0;-7.0014,-1.6519,0;

Duplicates CHEMBL102978_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.sdf

Formula	C₂₃H₂₇ClN₇O₂
MW	468.97
InChIKey	VZAGWUFIJOYRPO-OWFFZRSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.495
PSA	120.65
MR	128.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.33621
PM7_Total_Energy_ev	-5342.84952
PM7_Electronic_Energy_ev	-51245.96086
PM7_Dipole_Debye	13.2347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.99
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	556.86
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.99
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-7.901
PM7_Electronigativity_ev	7.901
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	7.633382367326975
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-[2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-2-oxo-ethyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3cc(ccc3n4cnnn4)Cl)[NH3+]
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1cc(Cl)ccc1n1cnnn1
InChI	1/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/p+1/fC23H27ClN7O2/h25-26H/q+1
InChI_3D	1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,16,4,5,17,7,6,18,20,8,22,21,9,10,11,13,19,23,12,15,14,33,29,30,24,25,26,28,27,32,31/E:(2,3)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;;;s16;s16;s17;s10;s11;s15s19;s14s20;d9;s24;d25;s9s12s26;s14s18s19;s23;s15s21;d14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;s29;/rC:-3.6962,-4.3737,0;-4.6962,-4.377,0;-3.194,-3.5089,0;-5.1991,-3.5067,0;-3.6969,-2.6386,0;1.6725,2.0897,0;1.671,3.0949,0;-.064,3.0923,0;;-4.702,-2.6331,0;-.0625,2.0871,0;.8058,1.5909,0;.8027,3.6013,0;-4.8369,-.4011,0;-2.6591,1.5793,0;-5.3413,2.8906,0;-4.3398,2.8925,0;-5.646,1.9382,0;-4.0262,1.9413,0;-5.2024,-1.7672,0;-.927,1.5845,0;-3.5236,1.0768,0;-5.7027,-.9014,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.8375,1.3489,0;-6.5685,-1.4017,0;-1.7916,1.0819,0;-3.9706,-.9007,0;-2.662,2.5793,0;.8012,4.6013,0;-3.446,-4.8066,0;-4.9454,-4.8105,0;-2.694,-3.5095,0;-5.6991,-3.5084,0;-3.4458,-2.2062,0;2.1055,1.8398,0;2.1043,3.3443,0;-.4982,3.3403,0;-.4756,.1543,0;-5.2904,3.388,0;-5.8307,2.9927,0;-3.8511,2.9982,0;-4.3934,3.3896,0;-6.1033,2.1404,0;-5.8958,1.5051,0;-3.5701,2.1463,0;-5.6353,-2.0174,0;-4.7694,-1.5171,0;-.6757,1.1522,0;-1.1783,2.0168,0;-3.9559,.8255,0;-3.2723,.6445,0;-5.9529,-.4685,0;-6.3184,-1.8347,0;-6.8187,-.9688,0;-1.7901,.5819,0;-7.0014,-1.6519,0;
Duplicates	CHEMBL102978_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p7.sdf