CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194905_p7 (2537559)

Formula C₃₄H₃₅ClN₇O

MW 593.15

InChIKey LJMIMBZGIMDSPE-FDGZOKRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 84

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 4.82

logP 5.8493

PSA 99.38

MR 176.545

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.30218

PM7_Total_Energy_ev -6505.53635

PM7_Electronic_Energy_ev -70747.35423

PM7_Dipole_Debye 27.93009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.431

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 580.55

PM7_COSMO_Volue_cubic_ang 709.74

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 10.431

PM7_Energy_Gap_ev 6.256

PM7_Global_Hardness_ev 3.128

PM7_Global_Softness_ev 0.319693094629156

PM7_Chemical_Potential_ev -7.303

PM7_Electronigativity_ev 7.303

PM7_Back_Donation_Energy_ev -0.782

PM7_Electrophilicity_ev 8.525225223785167

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

SMILES c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc([nH]c6nc5)C)n7c(cc(n7)C)C[NH3+]

Canonical_SMILES [NH3+]Cc1cc(nn1[C@@H]1CN([C@H](C1)c1cc2c(n1Cc1ccc(cc1)Cl)ccc(c2)C)C(=O)c1cnc2c(c1)cc([nH]2)C)C

InChI 1/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/p+1/fC34H35ClN7O/h36,38H/q+1

InChI_3D 1S/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/p+1/t29-,32+/m0/s1

AuxInfo 1/1/N:30,32,31,1,2,3,5,6,4,8,10,11,7,9,26,34,12,33,27,17,22,21,16,14,13,15,19,23,29,18,20,28,24,25,43,41,35,37,36,38,40,39,42/E:(5,6)(7,8)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;d7s10;s8s9;s7d12;s2d3;s1d8;s4d14;s5d6;d9;s11;d10;d11;s13;s15;;;s20s26;s26s27;s17;s21;s22;s16;s23;s12d24;d21;s22s24;s18s20s33;s23s29s36;s25s27s28;s34;d25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;s41;s41;s41;/rC:0,1.0058,0;2.8722,4.6735,0;4.5223,4.1374,0;.868,1.5138,0;3.1829,5.6295,0;4.833,5.0934,0;4.0792,-1.3216,0;.868,-.4978,0;2.6938,-.3125,0;2.4922,-2.2454,0;8.0512,3.4361,0;5.4887,-2.3502,0;3.4936,-2.1391,0;1.736,-.0012,0;5.0789,-1.4317,0;3.5436,3.9323,0;;1.736,1.0058,0;4.1648,5.8443,0;3.2858,.5023,0;7.4616,4.2437,0;2.2835,-3.2306,0;7.4622,2.6261,0;3.904,-3.0588,0;5.6683,-.6239,0;4.1792,1.4966,0;5.7659,1.1604,0;4.2858,.5024,0;5.0943,1.9034,0;-.8653,-.5013,0;7.7713,5.1945,0;1.3703,-3.638,0;3.2346,2.9813,0;7.7721,1.6753,0;4.899,-3.1586,0;6.509,3.9382,0;3.1561,-3.7334,0;2.6938,1.3169,0;6.509,2.9336,0;5.2635,.2905,0;8.0819,.7245,0;6.6626,-.7305,0;4.4738,6.7954,0;-.4337,1.2545,0;2.3833,4.5689,0;4.8564,3.7654,0;.868,2.0138,0;2.8472,6.0001,0;5.3223,5.1959,0;3.8755,-.865,0;.8677,-.9978,0;2.8483,-.788,0;2.1573,-1.8742,0;8.5512,3.4366,0;5.986,-2.4028,0;4.0245,1.9721,0;3.6903,1.392,0;6.1706,.8667,0;6.1,1.5324,0;4.2326,.0052,0;4.8442,2.3364,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.2467,5.0397,0;7.2959,5.3494,0;7.9261,5.6699,0;1.1665,-3.1814,0;1.574,-4.0947,0;.9137,-3.8418,0;3.7101,2.8268,0;2.759,3.1358,0;7.2967,1.5203,0;8.2475,1.8302,0;3.2088,-4.2306,0;7.6065,.5696,0;8.5573,.8794,0;8.2368,.2491,0;

Duplicates CHEMBL5194905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.sdf

Formula	C₃₄H₃₅ClN₇O
MW	593.15
InChIKey	LJMIMBZGIMDSPE-FDGZOKRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	84
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	4.82
logP	5.8493
PSA	99.38
MR	176.545
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.30218
PM7_Total_Energy_ev	-6505.53635
PM7_Electronic_Energy_ev	-70747.35423
PM7_Dipole_Debye	27.93009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.431
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	580.55
PM7_COSMO_Volue_cubic_ang	709.74
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	10.431
PM7_Energy_Gap_ev	6.256
PM7_Global_Hardness_ev	3.128
PM7_Global_Softness_ev	0.319693094629156
PM7_Chemical_Potential_ev	-7.303
PM7_Electronigativity_ev	7.303
PM7_Back_Donation_Energy_ev	-0.782
PM7_Electrophilicity_ev	8.525225223785167
OPENEYE_Name	[2-[(3~{S},5~{R})-5-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]-1-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-5-methyl-pyrazol-3-yl]methylammonium
SMILES	c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc([nH]c6nc5)C)n7c(cc(n7)C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cc(nn1[C@@H]1CN([C@H](C1)c1cc2c(n1Cc1ccc(cc1)Cl)ccc(c2)C)C(=O)c1cnc2c(c1)cc([nH]2)C)C
InChI	1/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/p+1/fC34H35ClN7O/h36,38H/q+1
InChI_3D	1S/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/p+1/t29-,32+/m0/s1
AuxInfo	1/1/N:30,32,31,1,2,3,5,6,4,8,10,11,7,9,26,34,12,33,27,17,22,21,16,14,13,15,19,23,29,18,20,28,24,25,43,41,35,37,36,38,40,39,42/E:(5,6)(7,8)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;d7s10;s8s9;s7d12;s2d3;s1d8;s4d14;s5d6;d9;s11;d10;d11;s13;s15;;;s20s26;s26s27;s17;s21;s22;s16;s23;s12d24;d21;s22s24;s18s20s33;s23s29s36;s25s27s28;s34;d25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;s41;s41;s41;/rC:0,1.0058,0;2.8722,4.6735,0;4.5223,4.1374,0;.868,1.5138,0;3.1829,5.6295,0;4.833,5.0934,0;4.0792,-1.3216,0;.868,-.4978,0;2.6938,-.3125,0;2.4922,-2.2454,0;8.0512,3.4361,0;5.4887,-2.3502,0;3.4936,-2.1391,0;1.736,-.0012,0;5.0789,-1.4317,0;3.5436,3.9323,0;;1.736,1.0058,0;4.1648,5.8443,0;3.2858,.5023,0;7.4616,4.2437,0;2.2835,-3.2306,0;7.4622,2.6261,0;3.904,-3.0588,0;5.6683,-.6239,0;4.1792,1.4966,0;5.7659,1.1604,0;4.2858,.5024,0;5.0943,1.9034,0;-.8653,-.5013,0;7.7713,5.1945,0;1.3703,-3.638,0;3.2346,2.9813,0;7.7721,1.6753,0;4.899,-3.1586,0;6.509,3.9382,0;3.1561,-3.7334,0;2.6938,1.3169,0;6.509,2.9336,0;5.2635,.2905,0;8.0819,.7245,0;6.6626,-.7305,0;4.4738,6.7954,0;-.4337,1.2545,0;2.3833,4.5689,0;4.8564,3.7654,0;.868,2.0138,0;2.8472,6.0001,0;5.3223,5.1959,0;3.8755,-.865,0;.8677,-.9978,0;2.8483,-.788,0;2.1573,-1.8742,0;8.5512,3.4366,0;5.986,-2.4028,0;4.0245,1.9721,0;3.6903,1.392,0;6.1706,.8667,0;6.1,1.5324,0;4.2326,.0052,0;4.8442,2.3364,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.2467,5.0397,0;7.2959,5.3494,0;7.9261,5.6699,0;1.1665,-3.1814,0;1.574,-4.0947,0;.9137,-3.8418,0;3.7101,2.8268,0;2.759,3.1358,0;7.2967,1.5203,0;8.2475,1.8302,0;3.2088,-4.2306,0;7.6065,.5696,0;8.5573,.8794,0;8.2368,.2491,0;
Duplicates	CHEMBL5194905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p7.sdf