CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199994_p7 (2542993)

Formula C₃₂H₃₇N₆O₃S

MW 585.74

InChIKey CHPUTZINQPKHSH-KFODWAGNNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 5.8089

PSA 112.5

MR 178.968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.41607

PM7_Total_Energy_ev -6600.87786

PM7_Electronic_Energy_ev -68913.11217

PM7_Dipole_Debye 49.12186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 568.79

PM7_COSMO_Volue_cubic_ang 706.21

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 5.182

PM7_Global_Hardness_ev 2.591

PM7_Global_Softness_ev 0.38595137012736397

PM7_Chemical_Potential_ev -6.576

PM7_Electronigativity_ev 6.576

PM7_Back_Donation_Energy_ev -0.64775

PM7_Electrophilicity_ev 8.34499729834041

OPENEYE_Name 7-[2-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]anilino]thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one

SMILES c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/p+1/fC32H37N6O3S/h33,36H/q+1

InChI_3D 1S/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/p+1

AuxInfo 1/1/N:31,32,1,2,5,20,3,4,21,22,23,6,24,25,28,29,26,27,8,7,11,30,12,9,13,19,14,15,10,16,17,18,38,33,34,37,35,36,39,41,40,42/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26;s27;s22s23;;;s16d18;d17s18;s12s24s25;s26s27s30;s28s29s31;s13s18;d19;s14s16;s15s32;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s38;s37;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0028,4.0059,0;.0001,3.0058,0;-.8635,-1.4937,0;2.6938,-.3125,0;-1.738,4.0058,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8674,4.5084,0;-.8705,2.5032,0;.0012,-1.9973,0;-1.7439,3.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;-1.7313,7.0225,0;.0037,7.02,0;-1.7327,6.0173,0;.0023,6.0148,0;1.2467,8.682,0;-.0817,9.7977,0;1.8931,9.4516,0;.5647,10.5674,0;-.8631,7.5188,0;3.2795,10.6978,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;.2625,8.8588,0;1.5553,10.3981,0;-.8675,1.5032,0;1.7302,-3.4651,0;.8675,-1.4978,0;-2.6099,2.5007,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4302,4.2559,0;.4335,2.7565,0;-.8622,-.9937,0;2.8483,-.788,0;-2.1702,4.2571,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;-1.9007,7.493,0;-2.2239,6.9369,0;.4961,6.933,0;.1745,7.49,0;-2.2248,6.1059,0;-1.9063,5.5484,0;.1744,5.5454,0;.4946,6.1019,0;1.0746,8.2125,0;1.6793,8.4314,0;-.4033,10.1806,0;-.5144,9.5471,0;2.2136,9.0678,0;2.3272,9.6997,0;.7341,11.0378,0;.1313,10.8167,0;-1.1835,7.9026,0;3.3651,10.2052,0;3.1938,11.1905,0;3.7721,10.7835,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;1.5546,10.8981,0;

Duplicates CHEMBL5199994_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.sdf

Formula	C₃₂H₃₇N₆O₃S
MW	585.74
InChIKey	CHPUTZINQPKHSH-KFODWAGNNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	5.8089
PSA	112.5
MR	178.968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.41607
PM7_Total_Energy_ev	-6600.87786
PM7_Electronic_Energy_ev	-68913.11217
PM7_Dipole_Debye	49.12186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	568.79
PM7_COSMO_Volue_cubic_ang	706.21
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	5.182
PM7_Global_Hardness_ev	2.591
PM7_Global_Softness_ev	0.38595137012736397
PM7_Chemical_Potential_ev	-6.576
PM7_Electronigativity_ev	6.576
PM7_Back_Donation_Energy_ev	-0.64775
PM7_Electrophilicity_ev	8.34499729834041
OPENEYE_Name	7-[2-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]anilino]thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one
SMILES	c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/p+1/fC32H37N6O3S/h33,36H/q+1
InChI_3D	1S/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/p+1
AuxInfo	1/1/N:31,32,1,2,5,20,3,4,21,22,23,6,24,25,28,29,26,27,8,7,11,30,12,9,13,19,14,15,10,16,17,18,38,33,34,37,35,36,39,41,40,42/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26;s27;s22s23;;;s16d18;d17s18;s12s24s25;s26s27s30;s28s29s31;s13s18;d19;s14s16;s15s32;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s38;s37;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0028,4.0059,0;.0001,3.0058,0;-.8635,-1.4937,0;2.6938,-.3125,0;-1.738,4.0058,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8674,4.5084,0;-.8705,2.5032,0;.0012,-1.9973,0;-1.7439,3.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;-1.7313,7.0225,0;.0037,7.02,0;-1.7327,6.0173,0;.0023,6.0148,0;1.2467,8.682,0;-.0817,9.7977,0;1.8931,9.4516,0;.5647,10.5674,0;-.8631,7.5188,0;3.2795,10.6978,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;.2625,8.8588,0;1.5553,10.3981,0;-.8675,1.5032,0;1.7302,-3.4651,0;.8675,-1.4978,0;-2.6099,2.5007,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4302,4.2559,0;.4335,2.7565,0;-.8622,-.9937,0;2.8483,-.788,0;-2.1702,4.2571,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;-1.9007,7.493,0;-2.2239,6.9369,0;.4961,6.933,0;.1745,7.49,0;-2.2248,6.1059,0;-1.9063,5.5484,0;.1744,5.5454,0;.4946,6.1019,0;1.0746,8.2125,0;1.6793,8.4314,0;-.4033,10.1806,0;-.5144,9.5471,0;2.2136,9.0678,0;2.3272,9.6997,0;.7341,11.0378,0;.1313,10.8167,0;-1.1835,7.9026,0;3.3651,10.2052,0;3.1938,11.1905,0;3.7721,10.7835,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;1.5546,10.8981,0;
Duplicates	CHEMBL5199994_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p7.sdf