CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185922_p7 (2527742)

Formula C₃₀H₃₆Cl₂N₇O₂S

MW 629.63

InChIKey VJZDASCBBYGHHA-KJGOXQQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 6.8715

PSA 96.18

MR 183.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.75468

PM7_Total_Energy_ev -6767.22915

PM7_Electronic_Energy_ev -68644.69874

PM7_Dipole_Debye 44.21224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 588.13

PM7_COSMO_Volue_cubic_ang 716.97

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 5.884

PM7_Global_Hardness_ev 2.942

PM7_Global_Softness_ev 0.3399048266485384

PM7_Chemical_Potential_ev -6.805

PM7_Electronigativity_ev 6.805

PM7_Back_Donation_Energy_ev -0.7355

PM7_Electrophilicity_ev 7.870160605030591

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCC(CC5)N6CC[NH+](CC6)C)Cl

Canonical_SMILES CCS(=O)(=O)n1cc(c2c1cccc2)c1nc(ncc1Cl)Nc1ccc(c(c1)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/p+1/fC30H36Cl2N7O2S/h34,36H/q+1

InChI_3D 1S/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/p+1

AuxInfo 1/1/N:28,29,30,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,9,14,27,10,11,15,16,12,13,17,18,41,42,31,37,32,36,35,34,33,38,39,40/E:(10,11)(12,13)(14,15)(16,17)(40,41)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5;s6d7;s7d13;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s30s33d38d39;s15;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;s37;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9088,-6.3494,0;1.6068,-5.3961,0;3.2593,-4.8672,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.8911,-6.5627,0;2.277,-4.6539,0;3.5714,-5.8227,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;4.4771,-8.6962,0;2.8231,-9.2202,0;4.1735,-7.738,0;2.5195,-8.262,0;2.143,-11.181,0;3.7473,-11.8411,0;1.7605,-12.1105,0;3.3648,-12.7706,0;3.8004,-9.4325,0;3.6208,4.1701,0;.8177,-13.7186,0;3.3118,3.219,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;3.1932,-7.516,0;3.1345,-11.0508,0;2.3696,-12.9098,0;1.9708,-3.7019,0;2.0517,2.577,0;3.9539,1.959,0;3.0028,2.268,0;4.5486,-6.0349,0;4.6496,-.7248,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.5721,-6.719,0;1.1181,-5.29,0;3.5944,-4.4961,0;4.7814,-2.5273,0;3.7858,.5023,0;4.7813,-9.0931,0;4.9205,-8.4652,0;2.3276,-9.2867,0;2.803,-9.7198,0;4.6693,-7.673,0;4.1966,-7.2385,0;2.213,-7.8669,0;2.0768,-8.4943,0;2.1645,-10.6814,0;1.6547,-11.0734,0;4.1699,-12.1083,0;4.0835,-11.471,0;1.3387,-11.842,0;1.4222,-12.4786,0;3.3461,-13.2702,0;3.8534,-12.8767,0;4.2222,-9.701,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;.5866,-13.2752,0;1.0487,-14.162,0;.3743,-13.9496,0;3.7873,3.0645,0;2.8363,3.3735,0;1.482,-3.5965,0;2.522,-13.386,0;

Duplicates CHEMBL5185922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.sdf

Formula	C₃₀H₃₆Cl₂N₇O₂S
MW	629.63
InChIKey	VJZDASCBBYGHHA-KJGOXQQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	6.8715
PSA	96.18
MR	183.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.75468
PM7_Total_Energy_ev	-6767.22915
PM7_Electronic_Energy_ev	-68644.69874
PM7_Dipole_Debye	44.21224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	588.13
PM7_COSMO_Volue_cubic_ang	716.97
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	5.884
PM7_Global_Hardness_ev	2.942
PM7_Global_Softness_ev	0.3399048266485384
PM7_Chemical_Potential_ev	-6.805
PM7_Electronigativity_ev	6.805
PM7_Back_Donation_Energy_ev	-0.7355
PM7_Electrophilicity_ev	7.870160605030591
OPENEYE_Name	5-chloro-~{N}-[3-chloro-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCC(CC5)N6CC[NH+](CC6)C)Cl
Canonical_SMILES	CCS(=O)(=O)n1cc(c2c1cccc2)c1nc(ncc1Cl)Nc1ccc(c(c1)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/p+1/fC30H36Cl2N7O2S/h34,36H/q+1
InChI_3D	1S/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/p+1
AuxInfo	1/1/N:28,29,30,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,9,14,27,10,11,15,16,12,13,17,18,41,42,31,37,32,36,35,34,33,38,39,40/E:(10,11)(12,13)(14,15)(16,17)(40,41)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5;s6d7;s7d13;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s30s33d38d39;s15;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;s37;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9088,-6.3494,0;1.6068,-5.3961,0;3.2593,-4.8672,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.8911,-6.5627,0;2.277,-4.6539,0;3.5714,-5.8227,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;4.4771,-8.6962,0;2.8231,-9.2202,0;4.1735,-7.738,0;2.5195,-8.262,0;2.143,-11.181,0;3.7473,-11.8411,0;1.7605,-12.1105,0;3.3648,-12.7706,0;3.8004,-9.4325,0;3.6208,4.1701,0;.8177,-13.7186,0;3.3118,3.219,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;3.1932,-7.516,0;3.1345,-11.0508,0;2.3696,-12.9098,0;1.9708,-3.7019,0;2.0517,2.577,0;3.9539,1.959,0;3.0028,2.268,0;4.5486,-6.0349,0;4.6496,-.7248,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.5721,-6.719,0;1.1181,-5.29,0;3.5944,-4.4961,0;4.7814,-2.5273,0;3.7858,.5023,0;4.7813,-9.0931,0;4.9205,-8.4652,0;2.3276,-9.2867,0;2.803,-9.7198,0;4.6693,-7.673,0;4.1966,-7.2385,0;2.213,-7.8669,0;2.0768,-8.4943,0;2.1645,-10.6814,0;1.6547,-11.0734,0;4.1699,-12.1083,0;4.0835,-11.471,0;1.3387,-11.842,0;1.4222,-12.4786,0;3.3461,-13.2702,0;3.8534,-12.8767,0;4.2222,-9.701,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;.5866,-13.2752,0;1.0487,-14.162,0;.3743,-13.9496,0;3.7873,3.0645,0;2.8363,3.3735,0;1.482,-3.5965,0;2.522,-13.386,0;
Duplicates	CHEMBL5185922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p7.sdf