CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187248_p0 (2529144)

Formula C₃₂H₃₀ClN₇O

MW 564.09

InChIKey IRMSFVCDJOZKRF-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 77

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 1

XLogP3 0

XLogP 4.32

logP 6.6496

PSA 97.76

MR 165.356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.05182

PM7_Total_Energy_ev -6199.01747

PM7_Electronic_Energy_ev -64779.06123

PM7_Dipole_Debye 3.28251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 536.71

PM7_COSMO_Volue_cubic_ang 657.62

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 2.7684541321208878

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

SMILES c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN

Canonical_SMILES NCc1nccn1[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)/f/h36H

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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.4061,3.6491,0;7.8126,2.7363,0;.868,-.4978,0;2.6938,-.3125,0;7.4455,-1.9879,0;7.9988,1.0014,0;10.3636,3.3373,0;6.8551,-1.1808,0;8.8134,2.8349,0;1.736,-.0012,0;7.4082,1.8155,0;3.5436,3.9323,0;;1.736,1.0058,0;4.1648,5.8443,0;3.2858,.5023,0;9.4048,2.0197,0;5.9039,-2.4916,0;5.6682,1.6288,0;4.1793,-.4919,0;5.766,-.1555,0;4.2858,.5024,0;5.0945,-.8986,0;-.8653,-.5013,0;3.0028,2.268,0;5.096,-3.081,0;8.9938,1.1081,0;6.8574,-2.7984,0;10.3629,2.3302,0;5.903,-1.4872,0;2.6938,1.3169,0;5.2635,.7144,0;4.2881,-3.6703,0;5.0787,2.4365,0;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;9.2519,4.1247,0;7.519,3.1411,0;.8677,-.9978,0;2.8483,-.788,0;7.9455,-1.987,0;7.7958,.5445,0;10.7683,3.6309,0;7.0096,-.7052,0;4.0247,-.9674,0;3.6904,-.3874,0;6.1706,.1382,0;6.1002,-.5274,0;4.2325,.9995,0;4.8444,-1.3316,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4783,2.1135,0;2.5273,2.4225,0;5.3907,-3.4849,0;4.8014,-2.677,0;10.7671,2.036,0;4.3413,-4.1675,0;3.831,-3.4678,0;

Duplicates CHEMBL5187248_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.sdf

Formula	C₃₂H₃₀ClN₇O
MW	564.09
InChIKey	IRMSFVCDJOZKRF-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	77
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	1
XLogP3	0
XLogP	4.32
logP	6.6496
PSA	97.76
MR	165.356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.05182
PM7_Total_Energy_ev	-6199.01747
PM7_Electronic_Energy_ev	-64779.06123
PM7_Dipole_Debye	3.28251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	536.71
PM7_COSMO_Volue_cubic_ang	657.62
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	2.7684541321208878
OPENEYE_Name	[(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILES	c1cc2c(cc1C)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN
Canonical_SMILES	NCc1nccn1[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)/f/h36H
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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.4061,3.6491,0;7.8126,2.7363,0;.868,-.4978,0;2.6938,-.3125,0;7.4455,-1.9879,0;7.9988,1.0014,0;10.3636,3.3373,0;6.8551,-1.1808,0;8.8134,2.8349,0;1.736,-.0012,0;7.4082,1.8155,0;3.5436,3.9323,0;;1.736,1.0058,0;4.1648,5.8443,0;3.2858,.5023,0;9.4048,2.0197,0;5.9039,-2.4916,0;5.6682,1.6288,0;4.1793,-.4919,0;5.766,-.1555,0;4.2858,.5024,0;5.0945,-.8986,0;-.8653,-.5013,0;3.0028,2.268,0;5.096,-3.081,0;8.9938,1.1081,0;6.8574,-2.7984,0;10.3629,2.3302,0;5.903,-1.4872,0;2.6938,1.3169,0;5.2635,.7144,0;4.2881,-3.6703,0;5.0787,2.4365,0;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;9.2519,4.1247,0;7.519,3.1411,0;.8677,-.9978,0;2.8483,-.788,0;7.9455,-1.987,0;7.7958,.5445,0;10.7683,3.6309,0;7.0096,-.7052,0;4.0247,-.9674,0;3.6904,-.3874,0;6.1706,.1382,0;6.1002,-.5274,0;4.2325,.9995,0;4.8444,-1.3316,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4783,2.1135,0;2.5273,2.4225,0;5.3907,-3.4849,0;4.8014,-2.677,0;10.7671,2.036,0;4.3413,-4.1675,0;3.831,-3.4678,0;
Duplicates	CHEMBL5187248_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187248_p0.sdf