CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198314_p0 (2541232)

Formula C₃₁H₃₈ClN₇O₃S

MW 624.2

InChIKey LDMLSQIPOAYONH-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

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 3.4

logP 6.0125

PSA 104.21

MR 184.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.91267

PM7_Total_Energy_ev -6951.34147

PM7_Electronic_Energy_ev -71027.2794

PM7_Dipole_Debye 8.91257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.75

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 607.65

PM7_COSMO_Volue_cubic_ang 727.98

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 7.75

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 2.4948836577796585

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

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

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

InChI 1/C31H38ClN7O3S/c1-4-43(40,41)39-21-25(24-7-5-6-8-28(24)39)30-26(32)20-33-31(35-30)34-27-10-9-23(19-29(27)42-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h5-10,19-22H,4,11-18H2,1-3H3,(H,33,34,35)/f/h34H

InChI_3D 1S/C31H38ClN7O3S/c1-4-43(40,41)39-21-25(24-7-5-6-8-28(24)39)30-26(32)20-33-31(35-30)34-27-10-9-23(19-29(27)42-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h5-10,19-22H,4,11-18H2,1-3H3,(H,33,34,35)

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,43,32,38,33,37,35,36,34,39,40,41,42/E:(11,12)(13,14)(15,16)(17,18)(40,41)/F:m/E:m/CRV:43.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s15s30;s31s34d39d40;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;s31;s31;s38;/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;3.6208,4.1701,0;-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;2.0517,2.577,0;3.9539,1.959,0;.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;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-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;3.7873,3.0645,0;2.8363,3.3735,0;2.1239,-4.1779,0;

Duplicates CHEMBL5198314_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.sdf

Formula	C₃₁H₃₈ClN₇O₃S
MW	624.2
InChIKey	LDMLSQIPOAYONH-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
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	3.4
logP	6.0125
PSA	104.21
MR	184.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.91267
PM7_Total_Energy_ev	-6951.34147
PM7_Electronic_Energy_ev	-71027.2794
PM7_Dipole_Debye	8.91257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.75
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	607.65
PM7_COSMO_Volue_cubic_ang	727.98
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	7.75
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	2.4948836577796585
OPENEYE_Name	5-chloro-4-(1-ethylsulfonylindol-3-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C31H38ClN7O3S/c1-4-43(40,41)39-21-25(24-7-5-6-8-28(24)39)30-26(32)20-33-31(35-30)34-27-10-9-23(19-29(27)42-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h5-10,19-22H,4,11-18H2,1-3H3,(H,33,34,35)/f/h34H
InChI_3D	1S/C31H38ClN7O3S/c1-4-43(40,41)39-21-25(24-7-5-6-8-28(24)39)30-26(32)20-33-31(35-30)34-27-10-9-23(19-29(27)42-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h5-10,19-22H,4,11-18H2,1-3H3,(H,33,34,35)
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,43,32,38,33,37,35,36,34,39,40,41,42/E:(11,12)(13,14)(15,16)(17,18)(40,41)/F:m/E:m/CRV:43.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s15s30;s31s34d39d40;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;s31;s31;s38;/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;3.6208,4.1701,0;-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;2.0517,2.577,0;3.9539,1.959,0;.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;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-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;3.7873,3.0645,0;2.8363,3.3735,0;2.1239,-4.1779,0;
Duplicates	CHEMBL5198314_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198314_p0.sdf