CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101564_p7 (1654)

Formula C₂₃H₂₃ClN₅O

MW 420.92

InChIKey IHJXPUJVCXRXDC-UHMDGKBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.37248

PSA 78.53

MR 120.367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.19499

PM7_Total_Energy_ev -4620.82927

PM7_Electronic_Energy_ev -43131.40193

PM7_Dipole_Debye 12.23512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.57

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 370.62

PM7_COSMO_Volue_cubic_ang 508.38

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 12.57

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -8.1935

PM7_Electronigativity_ev 8.1935

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 7.669763766708557

OPENEYE_Name [(3~{S})-1-(2-chlorobenzoyl)pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4ccccc4Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1ccccc1Cl

InChI 1/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/p+1/fC23H23ClN5O/h27H/q+1

InChI_3D 1S/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:2,3,6,9,4,5,7,8,18,19,1,10,23,22,20,11,12,14,21,16,13,15,17,30,24,25,28,27,26,29/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;s1s4d5;d6;s7d8;d9s13;d10;s13;;s18;;s18s20;s14;s16;t1;s10d11;s11s16s22;s17s19s20;s21s23;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s28;s28;/rC:.493,6.553,0;-3.2083,-2.2246,0;-3.7057,-3.0922,0;1.3628,5.0568,0;-.3722,5.0542,0;-3.706,-1.3572,0;1.3644,4.0516,0;-.3706,4.049,0;-4.7109,-3.0924,0;;1.3131,.9519,0;.4946,5.553,0;-4.7112,-1.3574,0;.4976,3.5426,0;-5.2187,-2.225,0;-.3065,.9519,0;-5.582,.1606,0;-4.7401,2.6111,0;-5.4823,1.941,0;-4.0805,1.1294,0;-3.8734,2.1093,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0797,1.0252,0;-2.2089,1.5692,0;-6.582,.1633,0;-6.2187,-2.2252,0;-2.7083,-2.2245,0;-3.455,-3.5248,0;1.7951,5.3081,0;-.8052,5.3041,0;-3.4555,-.9245,0;1.7985,3.8036,0;-.804,3.7996,0;-4.9595,-3.5262,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.4461,3.0156,0;-5.1119,2.9455,0;-5.7759,2.3457,0;-5.9159,1.6922,0;-4.0806,.6294,0;-3.5832,1.0774,0;-3.6698,2.566,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3632,1.0936,0;-2.0545,2.0448,0;

Duplicates CHEMBL101564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.sdf

Formula	C₂₃H₂₃ClN₅O
MW	420.92
InChIKey	IHJXPUJVCXRXDC-UHMDGKBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.37248
PSA	78.53
MR	120.367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.19499
PM7_Total_Energy_ev	-4620.82927
PM7_Electronic_Energy_ev	-43131.40193
PM7_Dipole_Debye	12.23512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.57
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	370.62
PM7_COSMO_Volue_cubic_ang	508.38
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	12.57
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-8.1935
PM7_Electronigativity_ev	8.1935
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	7.669763766708557
OPENEYE_Name	[(3~{S})-1-(2-chlorobenzoyl)pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4ccccc4Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1ccccc1Cl
InChI	1/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/p+1/fC23H23ClN5O/h27H/q+1
InChI_3D	1S/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:2,3,6,9,4,5,7,8,18,19,1,10,23,22,20,11,12,14,21,16,13,15,17,30,24,25,28,27,26,29/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;s1s4d5;d6;s7d8;d9s13;d10;s13;;s18;;s18s20;s14;s16;t1;s10d11;s11s16s22;s17s19s20;s21s23;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s28;s28;/rC:.493,6.553,0;-3.2083,-2.2246,0;-3.7057,-3.0922,0;1.3628,5.0568,0;-.3722,5.0542,0;-3.706,-1.3572,0;1.3644,4.0516,0;-.3706,4.049,0;-4.7109,-3.0924,0;;1.3131,.9519,0;.4946,5.553,0;-4.7112,-1.3574,0;.4976,3.5426,0;-5.2187,-2.225,0;-.3065,.9519,0;-5.582,.1606,0;-4.7401,2.6111,0;-5.4823,1.941,0;-4.0805,1.1294,0;-3.8734,2.1093,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0797,1.0252,0;-2.2089,1.5692,0;-6.582,.1633,0;-6.2187,-2.2252,0;-2.7083,-2.2245,0;-3.455,-3.5248,0;1.7951,5.3081,0;-.8052,5.3041,0;-3.4555,-.9245,0;1.7985,3.8036,0;-.804,3.7996,0;-4.9595,-3.5262,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.4461,3.0156,0;-5.1119,2.9455,0;-5.7759,2.3457,0;-5.9159,1.6922,0;-4.0806,.6294,0;-3.5832,1.0774,0;-3.6698,2.566,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3632,1.0936,0;-2.0545,2.0448,0;
Duplicates	CHEMBL101564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p7.sdf