CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191789_p0 (2534123)

Formula C₂₈H₃₂ClN₅O₃S

MW 554.11

InChIKey RRXIJAZPBMXWPT-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 6.1269

PSA 119.89

MR 157.467

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.8232

PM7_Total_Energy_ev -6130.50687

PM7_Electronic_Energy_ev -56761.24722

PM7_Dipole_Debye 3.83043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 565.12

PM7_COSMO_Volue_cubic_ang 648.91

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 2.7126078791301893

OPENEYE_Name 1-[(3-chloro-4-methoxy-phenyl)methyl]-3-[1-ethyl-5-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiazol-2-yl]indol-3-yl]urea

SMILES c1cc2c(cc1c3nc(cs3)CN4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(c(c5)Cl)OC

Canonical_SMILES OC[C@@H]1CCCN1Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(c(c1)Cl)OC)cn2CC

InChI 1/C28H32ClN5O3S/c1-3-33-15-24(32-28(36)30-13-18-6-9-26(37-2)23(29)11-18)22-12-19(7-8-25(22)33)27-31-20(17-38-27)14-34-10-4-5-21(34)16-35/h6-9,11-12,15,17,21,35H,3-5,10,13-14,16H2,1-2H3,(H2,30,32,36)/f/h30,32H

InChI_3D 1S/C28H32ClN5O3S/c1-3-33-15-24(32-28(36)30-13-18-6-9-26(37-2)23(29)11-18)22-12-19(7-8-25(22)33)27-31-20(17-38-27)14-34-10-4-5-21(34)16-35/h6-9,11-12,15,17,21,35H,3-5,10,13-14,16H2,1-2H3,(H2,30,32,36)/t21-/m0/s1

AuxInfo 1/1/N:23,24,28,19,20,2,1,3,4,21,6,5,25,26,7,27,8,11,10,16,22,9,15,13,12,14,17,18,38,33,29,32,30,31,35,34,36,37/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s1d5;s2d6;s3d9;d7s9;s4;s6d14;d8;s10;;;s19;s19;s20;;;s11;s16;s22;s23;s16d17;s7s12s28;s21s22s26;s13s18;s18s25;d18;s27;s14s24;s8s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s35;/rC:0,1.0058,0;1.6118,-5.3955,0;.868,1.5138,0;.9459,-6.1416,0;.868,-.4978,0;.3207,-4.2364,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;1.3042,-4.444,0;1.736,1.0058,0;2.6938,-.3125,0;-.0376,-5.934,0;-.3552,-4.9803,0;-2.4513,-.8403,0;-.8653,-.5013,0;2.3336,-2.0067,0;-6.7721,-.8983,0;-6.6704,.098,0;-5.8564,-1.2999,0;-5.6919,.3115,0;3.3118,3.219,0;-.3904,-7.6297,0;1.9734,-3.7009,0;-3.446,-.7372,0;-4.78,.7219,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-5.1866,-.5568,0;3.0028,-1.2636,0;2.6426,-2.9578,0;1.3555,-1.7987,0;-3.8681,1.1323,0;-.7035,-6.68,0;-.9698,-1.5003,0;-1.3337,-4.7738,0;-.4337,1.2545,0;2.1011,-5.4988,0;.868,2.0138,0;1.1018,-6.6167,0;.8677,-.9978,0;.1669,-3.7606,0;3.7858,.5023,0;-2.1524,-2.1617,0;-7.2616,-.7963,0;-6.9244,-1.3746,0;-6.725,.595,0;-7.1704,.0961,0;-6.1048,-1.7338,0;-5.4514,-1.5932,0;-5.8486,.7863,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;.0845,-7.4731,0;-.8652,-7.7863,0;-.2338,-8.1046,0;1.6019,-3.3663,0;2.345,-4.0355,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;-4.5748,.266,0;-4.9852,1.1779,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4918,-1.3676,0;3.1316,-3.0617,0;-3.4624,.8401,0;

Duplicates CHEMBL5191789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.sdf

Formula	C₂₈H₃₂ClN₅O₃S
MW	554.11
InChIKey	RRXIJAZPBMXWPT-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	6.1269
PSA	119.89
MR	157.467
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.8232
PM7_Total_Energy_ev	-6130.50687
PM7_Electronic_Energy_ev	-56761.24722
PM7_Dipole_Debye	3.83043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	565.12
PM7_COSMO_Volue_cubic_ang	648.91
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	2.7126078791301893
OPENEYE_Name	1-[(3-chloro-4-methoxy-phenyl)methyl]-3-[1-ethyl-5-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiazol-2-yl]indol-3-yl]urea
SMILES	c1cc2c(cc1c3nc(cs3)CN4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(c(c5)Cl)OC
Canonical_SMILES	OC[C@@H]1CCCN1Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(c(c1)Cl)OC)cn2CC
InChI	1/C28H32ClN5O3S/c1-3-33-15-24(32-28(36)30-13-18-6-9-26(37-2)23(29)11-18)22-12-19(7-8-25(22)33)27-31-20(17-38-27)14-34-10-4-5-21(34)16-35/h6-9,11-12,15,17,21,35H,3-5,10,13-14,16H2,1-2H3,(H2,30,32,36)/f/h30,32H
InChI_3D	1S/C28H32ClN5O3S/c1-3-33-15-24(32-28(36)30-13-18-6-9-26(37-2)23(29)11-18)22-12-19(7-8-25(22)33)27-31-20(17-38-27)14-34-10-4-5-21(34)16-35/h6-9,11-12,15,17,21,35H,3-5,10,13-14,16H2,1-2H3,(H2,30,32,36)/t21-/m0/s1
AuxInfo	1/1/N:23,24,28,19,20,2,1,3,4,21,6,5,25,26,7,27,8,11,10,16,22,9,15,13,12,14,17,18,38,33,29,32,30,31,35,34,36,37/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s1d5;s2d6;s3d9;d7s9;s4;s6d14;d8;s10;;;s19;s19;s20;;;s11;s16;s22;s23;s16d17;s7s12s28;s21s22s26;s13s18;s18s25;d18;s27;s14s24;s8s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s35;/rC:0,1.0058,0;1.6118,-5.3955,0;.868,1.5138,0;.9459,-6.1416,0;.868,-.4978,0;.3207,-4.2364,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;1.3042,-4.444,0;1.736,1.0058,0;2.6938,-.3125,0;-.0376,-5.934,0;-.3552,-4.9803,0;-2.4513,-.8403,0;-.8653,-.5013,0;2.3336,-2.0067,0;-6.7721,-.8983,0;-6.6704,.098,0;-5.8564,-1.2999,0;-5.6919,.3115,0;3.3118,3.219,0;-.3904,-7.6297,0;1.9734,-3.7009,0;-3.446,-.7372,0;-4.78,.7219,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-5.1866,-.5568,0;3.0028,-1.2636,0;2.6426,-2.9578,0;1.3555,-1.7987,0;-3.8681,1.1323,0;-.7035,-6.68,0;-.9698,-1.5003,0;-1.3337,-4.7738,0;-.4337,1.2545,0;2.1011,-5.4988,0;.868,2.0138,0;1.1018,-6.6167,0;.8677,-.9978,0;.1669,-3.7606,0;3.7858,.5023,0;-2.1524,-2.1617,0;-7.2616,-.7963,0;-6.9244,-1.3746,0;-6.725,.595,0;-7.1704,.0961,0;-6.1048,-1.7338,0;-5.4514,-1.5932,0;-5.8486,.7863,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;.0845,-7.4731,0;-.8652,-7.7863,0;-.2338,-8.1046,0;1.6019,-3.3663,0;2.345,-4.0355,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;-4.5748,.266,0;-4.9852,1.1779,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4918,-1.3676,0;3.1316,-3.0617,0;-3.4624,.8401,0;
Duplicates	CHEMBL5191789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191789_p0.sdf