CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187248_p7 (2529145)

Formula C₃₂H₃₁ClN₇O

MW 565.1

InChIKey IRMSFVCDJOZKRF-HGCWTJQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.2325

PSA 99.38

MR 166.613

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.73524

PM7_Total_Energy_ev -6205.93141

PM7_Electronic_Energy_ev -65395.36027

PM7_Dipole_Debye 28.84096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 541.36

PM7_COSMO_Volue_cubic_ang 663.11

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -7.0705

PM7_Electronigativity_ev 7.0705

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 7.807585545837888

OPENEYE_Name [1-[(3~{S},5~{R})-5-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]-1-(1~{H}-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]imidazol-2-yl]methylammonium

SMILES c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7C[NH3+]

Canonical_SMILES [NH3+]Cc1nccn1[C@@H]1CN([C@H](C1)c1cc2c(n1Cc1ccc(cc1)Cl)ccc(c2)C)C(=O)c1cnc2c(c1)cc[nH]2

InChI 1/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/p+1/fC32H31ClN7O/h34,36H/q+1

InChI_3D 1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/p+1/t26-,29+/m0/s1

AuxInfo 1/1/N:30,1,2,3,5,6,4,7,13,11,14,9,8,10,26,32,12,31,27,19,18,15,16,17,21,29,20,22,28,24,23,25,41,39,34,35,33,36,37,38,40/E:(3,4)(5,6)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;d7;d11;s7d8;s9s10;s8d12;s2d3;s1d9;s4d16;s5d6;d10;s15;;s17;;;s22s26;s26s27;s19;s18;s24;s12d23;s11d24;s13s23;s14s24s29;s20s22s31;s25s27s28;s32;d25;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s35;s39;s39;s39;/rC:0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;10.1561,3.6491,0;8.5626,2.7364,0;.868,-.4978,0;2.6938,-.3125,0;8.1955,-1.9879,0;8.7488,1.0014,0;11.1136,3.3374,0;7.6051,-1.1808,0;9.5634,2.8349,0;1.736,-.0012,0;8.1582,1.8156,0;3.3118,3.219,0;;1.736,1.0058,0;3.933,5.131,0;3.2858,.5023,0;10.1548,2.0198,0;6.6539,-2.4916,0;6.4182,1.6288,0;4.9293,-.4918,0;6.516,-.1555,0;5.0358,.5024,0;5.8445,-.8986,0;-.8653,-.5013,0;3.0028,2.268,0;5.846,-3.0809,0;9.7438,1.1081,0;7.6074,-2.7984,0;11.1129,2.3302,0;6.653,-1.4871,0;2.6938,1.3169,0;6.0135,.7144,0;5.0381,-3.6702,0;5.8287,2.4366,0;4.242,6.0821,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;10.0019,4.1248,0;8.269,3.1411,0;.8677,-.9978,0;2.8483,-.788,0;8.6955,-1.9869,0;8.5458,.5445,0;11.5183,3.631,0;7.7596,-.7052,0;4.7747,-.9673,0;4.4404,-.3874,0;6.9206,.1383,0;6.8502,-.5274,0;4.9825,.9996,0;5.5944,-1.3316,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5514,-2.677,0;6.1407,-3.4849,0;11.5171,2.036,0;4.7435,-3.2663,0;5.3328,-4.0742,0;4.6342,-3.9649,0;

Duplicates CHEMBL5187248_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.sdf

Formula	C₃₂H₃₁ClN₇O
MW	565.1
InChIKey	IRMSFVCDJOZKRF-HGCWTJQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.2325
PSA	99.38
MR	166.613
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.73524
PM7_Total_Energy_ev	-6205.93141
PM7_Electronic_Energy_ev	-65395.36027
PM7_Dipole_Debye	28.84096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	541.36
PM7_COSMO_Volue_cubic_ang	663.11
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-7.0705
PM7_Electronigativity_ev	7.0705
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	7.807585545837888
OPENEYE_Name	[1-[(3~{S},5~{R})-5-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]-1-(1~{H}-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]imidazol-2-yl]methylammonium
SMILES	c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7C[NH3+]
Canonical_SMILES	[NH3+]Cc1nccn1[C@@H]1CN([C@H](C1)c1cc2c(n1Cc1ccc(cc1)Cl)ccc(c2)C)C(=O)c1cnc2c(c1)cc[nH]2
InChI	1/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/p+1/fC32H31ClN7O/h34,36H/q+1
InChI_3D	1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/p+1/t26-,29+/m0/s1
AuxInfo	1/1/N:30,1,2,3,5,6,4,7,13,11,14,9,8,10,26,32,12,31,27,19,18,15,16,17,21,29,20,22,28,24,23,25,41,39,34,35,33,36,37,38,40/E:(3,4)(5,6)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;d7;d11;s7d8;s9s10;s8d12;s2d3;s1d9;s4d16;s5d6;d10;s15;;s17;;;s22s26;s26s27;s19;s18;s24;s12d23;s11d24;s13s23;s14s24s29;s20s22s31;s25s27s28;s32;d25;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s35;s39;s39;s39;/rC:0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;10.1561,3.6491,0;8.5626,2.7364,0;.868,-.4978,0;2.6938,-.3125,0;8.1955,-1.9879,0;8.7488,1.0014,0;11.1136,3.3374,0;7.6051,-1.1808,0;9.5634,2.8349,0;1.736,-.0012,0;8.1582,1.8156,0;3.3118,3.219,0;;1.736,1.0058,0;3.933,5.131,0;3.2858,.5023,0;10.1548,2.0198,0;6.6539,-2.4916,0;6.4182,1.6288,0;4.9293,-.4918,0;6.516,-.1555,0;5.0358,.5024,0;5.8445,-.8986,0;-.8653,-.5013,0;3.0028,2.268,0;5.846,-3.0809,0;9.7438,1.1081,0;7.6074,-2.7984,0;11.1129,2.3302,0;6.653,-1.4871,0;2.6938,1.3169,0;6.0135,.7144,0;5.0381,-3.6702,0;5.8287,2.4366,0;4.242,6.0821,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;10.0019,4.1248,0;8.269,3.1411,0;.8677,-.9978,0;2.8483,-.788,0;8.6955,-1.9869,0;8.5458,.5445,0;11.5183,3.631,0;7.7596,-.7052,0;4.7747,-.9673,0;4.4404,-.3874,0;6.9206,.1383,0;6.8502,-.5274,0;4.9825,.9996,0;5.5944,-1.3316,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5514,-2.677,0;6.1407,-3.4849,0;11.5171,2.036,0;4.7435,-3.2663,0;5.3328,-4.0742,0;4.6342,-3.9649,0;
Duplicates	CHEMBL5187248_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p7.sdf