CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194905_p0 (2537558)

Formula C₃₄H₃₄ClN₇O

MW 592.14

InChIKey LJMIMBZGIMDSPE-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.16

logP 7.2664

PSA 97.76

MR 175.288

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.18999

PM7_Total_Energy_ev -6498.77549

PM7_Electronic_Energy_ev -70196.68432

PM7_Dipole_Debye 8.42692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 580.48

PM7_COSMO_Volue_cubic_ang 703.93

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.5356111074489123

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

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

Canonical_SMILES NCc1cc(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)/f/h38H

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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.4449,2.9946,0;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;6.8553,3.8022,0;2.2835,-3.2306,0;6.8559,2.1846,0;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;7.165,4.753,0;1.3703,-3.638,0;3.2346,2.9813,0;7.3982,.5207,0;4.899,-3.1586,0;5.9027,3.4967,0;3.1561,-3.7334,0;2.6938,1.3169,0;5.9027,2.4921,0;5.2635,.2905,0;7.708,-.4301,0;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;7.9449,2.9951,0;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;7.6404,4.5982,0;6.6896,4.9079,0;7.3199,5.2285,0;1.1665,-3.1814,0;1.574,-4.0947,0;.9137,-3.8418,0;3.7101,2.8268,0;2.759,3.1358,0;7.8735,.6756,0;6.9228,.3658,0;3.2088,-4.2306,0;8.1972,-.5336,0;7.3738,-.802,0;

Duplicates CHEMBL5194905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.sdf

Formula	C₃₄H₃₄ClN₇O
MW	592.14
InChIKey	LJMIMBZGIMDSPE-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.16
logP	7.2664
PSA	97.76
MR	175.288
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.18999
PM7_Total_Energy_ev	-6498.77549
PM7_Electronic_Energy_ev	-70196.68432
PM7_Dipole_Debye	8.42692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	580.48
PM7_COSMO_Volue_cubic_ang	703.93
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.5356111074489123
OPENEYE_Name	[(2~{R},4~{S})-4-[5-(aminomethyl)-3-methyl-pyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILES	c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc([nH]c6nc5)C)n7c(cc(n7)C)CN
Canonical_SMILES	NCc1cc(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)/f/h38H
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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.4449,2.9946,0;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;6.8553,3.8022,0;2.2835,-3.2306,0;6.8559,2.1846,0;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;7.165,4.753,0;1.3703,-3.638,0;3.2346,2.9813,0;7.3982,.5207,0;4.899,-3.1586,0;5.9027,3.4967,0;3.1561,-3.7334,0;2.6938,1.3169,0;5.9027,2.4921,0;5.2635,.2905,0;7.708,-.4301,0;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;7.9449,2.9951,0;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;7.6404,4.5982,0;6.6896,4.9079,0;7.3199,5.2285,0;1.1665,-3.1814,0;1.574,-4.0947,0;.9137,-3.8418,0;3.7101,2.8268,0;2.759,3.1358,0;7.8735,.6756,0;6.9228,.3658,0;3.2088,-4.2306,0;8.1972,-.5336,0;7.3738,-.802,0;
Duplicates	CHEMBL5194905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194905_p0.sdf