CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194174_p0 (2536757)

Formula C₃₀H₃₆ClN₇O₃S

MW 610.17

InChIKey LCBJPUMPXNDJSE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3

logP 5.6224

PSA 104.21

MR 179.228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.97122

PM7_Total_Energy_ev -6801.43347

PM7_Electronic_Energy_ev -68269.76606

PM7_Dipole_Debye 8.9026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.762

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 589.67

PM7_COSMO_Volue_cubic_ang 705.41

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 7.762

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 2.5196000282565696

OPENEYE_Name 5-chloro-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)C)c3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)C)Cl)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/f/h33H

InChI_3D 1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)

AuxInfo 1/1/N:28,29,30,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,42,31,37,32,36,34,35,33,38,39,40,41/E:(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s28;s14s18;;;s15s29;s30s33d38d39;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.2893,-2.3225,0;.6883,-2.5333,0;-.66,-4.0176,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.9649,-3.0597,0;.9933,-3.4911,0;.3207,-4.2381,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;-3.2324,-1.6721,0;-3.6056,-3.3664,0;-2.2508,-1.8883,0;-2.6239,-3.5827,0;-5.4973,-4.2201,0;-6.2989,-2.6817,0;-6.3886,-4.6846,0;-7.1903,-3.1462,0;-3.9049,-2.4122,0;-8.1263,-4.612,0;-.0494,-5.9302,0;3.3118,3.219,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;-1.9415,-2.8447,0;-5.4568,-3.221,0;-7.2395,-4.1499,0;1.9708,-3.7019,0;3.9539,1.959,0;2.0517,2.577,0;.6241,-5.191,0;3.0028,2.268,0;4.6496,-.7248,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.441,-1.8461,0;1.0245,-2.1632,0;-.9978,-4.3862,0;4.7814,-2.5273,0;3.7858,.5023,0;-3.655,-1.4048,0;-3.0422,-1.2097,0;-3.6272,-3.866,0;-4.1014,-3.4314,0;-2.2306,-1.3887,0;-1.7554,-1.8204,0;-2.2029,-3.8524,0;-2.8156,-4.0445,0;-5.0017,-4.1537,0;-5.3463,-4.6968,0;-6.6031,-2.2848,0;-5.9606,-2.3135,0;-6.0833,-5.0806,0;-6.7248,-5.0547,0;-7.6862,-3.2097,0;-7.3399,-2.6691,0;-4.2102,-2.0163,0;-7.8953,-5.0554,0;-8.3574,-4.1686,0;-8.5697,-4.8431,0;-.419,-5.5934,0;.3202,-6.2669,0;-.3861,-6.2998,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;2.1239,-4.1779,0;

Duplicates CHEMBL5194174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.sdf

Formula	C₃₀H₃₆ClN₇O₃S
MW	610.17
InChIKey	LCBJPUMPXNDJSE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3
logP	5.6224
PSA	104.21
MR	179.228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.97122
PM7_Total_Energy_ev	-6801.43347
PM7_Electronic_Energy_ev	-68269.76606
PM7_Dipole_Debye	8.9026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.762
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	589.67
PM7_COSMO_Volue_cubic_ang	705.41
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	7.762
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	2.5196000282565696
OPENEYE_Name	5-chloro-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)C)c3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)C)Cl)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/f/h33H
InChI_3D	1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)
AuxInfo	1/1/N:28,29,30,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,42,31,37,32,36,34,35,33,38,39,40,41/E:(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s28;s14s18;;;s15s29;s30s33d38d39;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.2893,-2.3225,0;.6883,-2.5333,0;-.66,-4.0176,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.9649,-3.0597,0;.9933,-3.4911,0;.3207,-4.2381,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;-3.2324,-1.6721,0;-3.6056,-3.3664,0;-2.2508,-1.8883,0;-2.6239,-3.5827,0;-5.4973,-4.2201,0;-6.2989,-2.6817,0;-6.3886,-4.6846,0;-7.1903,-3.1462,0;-3.9049,-2.4122,0;-8.1263,-4.612,0;-.0494,-5.9302,0;3.3118,3.219,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;-1.9415,-2.8447,0;-5.4568,-3.221,0;-7.2395,-4.1499,0;1.9708,-3.7019,0;3.9539,1.959,0;2.0517,2.577,0;.6241,-5.191,0;3.0028,2.268,0;4.6496,-.7248,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.441,-1.8461,0;1.0245,-2.1632,0;-.9978,-4.3862,0;4.7814,-2.5273,0;3.7858,.5023,0;-3.655,-1.4048,0;-3.0422,-1.2097,0;-3.6272,-3.866,0;-4.1014,-3.4314,0;-2.2306,-1.3887,0;-1.7554,-1.8204,0;-2.2029,-3.8524,0;-2.8156,-4.0445,0;-5.0017,-4.1537,0;-5.3463,-4.6968,0;-6.6031,-2.2848,0;-5.9606,-2.3135,0;-6.0833,-5.0806,0;-6.7248,-5.0547,0;-7.6862,-3.2097,0;-7.3399,-2.6691,0;-4.2102,-2.0163,0;-7.8953,-5.0554,0;-8.3574,-4.1686,0;-8.5697,-4.8431,0;-.419,-5.5934,0;.3202,-6.2669,0;-.3861,-6.2998,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;2.1239,-4.1779,0;
Duplicates	CHEMBL5194174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p0.sdf