CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185864_p7 (2527673)

Formula C₃₂H₄₁ClN₇O₃S

MW 639.23

InChIKey CJMBUICQFXORMI-ZAMOILNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 6.5351

PSA 105.41

MR 189.963

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.40466

PM7_Total_Energy_ev -7108.5516

PM7_Electronic_Energy_ev -75069.5722

PM7_Dipole_Debye 46.88179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 617.18

PM7_COSMO_Volue_cubic_ang 750.17

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 5.482

PM7_Global_Hardness_ev 2.741

PM7_Global_Softness_ev 0.36483035388544327

PM7_Chemical_Potential_ev -6.639

PM7_Electronigativity_ev 6.639

PM7_Back_Donation_Energy_ev -0.68525

PM7_Electrophilicity_ev 8.040189894199198

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)C)Cl

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[N@H+](CC2)C)c(cc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl)C

InChI 1/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/p+1/fC32H41ClN7O3S/h35,37H/q+1

InChI_3D 1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/p+1

AuxInfo 1/1/N:29,28,30,31,32,1,2,3,4,19,20,21,22,25,26,23,24,5,6,7,8,11,27,9,10,16,14,12,13,15,17,18,44,33,39,34,38,37,36,35,40,41,42,43/E:(10,11)(12,13)(14,15)(16,17)(41,42)/F:m/E:m/CRV:44.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5;d4s9;d6s11;s5;s6d14;d7;s10s16;;;;s19;s20;;;s23;s24;s19s20;s11;;;;s29;s7d18;d17s18;s8s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s31;s32;s32;s39;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8533,-1.644,0;7.8164,-2.0524,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;6.5203,-.8989,0;1.736,1.0058,0;7.5003,-1.0983,0;6.1695,-2.5981,0;7.1527,-2.8072,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5193,1.3571,0;9.817,.2055,0;7.8521,.6052,0;9.1499,-.5463,0;11.8492,.6266,0;11.5937,2.3424,0;12.8434,.7746,0;12.5878,2.4905,0;9.4984,1.1534,0;5.9699,.7623,0;3.6208,4.1701,0;14.7075,.7893,0;7.0383,-5.2154,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.164,-.3503,0;11.2293,1.4112,0;13.2176,1.7073,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.7031,-4.4684,0;3.0028,2.268,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3638,-1.5421,0;8.3064,-2.1521,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7042,1.8217,0;8.0936,1.6194,0;10.1281,-.1859,0;10.2563,.4443,0;7.5422,.9976,0;7.4114,.369,0;8.9678,-1.012,0;9.5763,-.8074,0;11.4093,.389,0;12.0072,.1522,0;11.6066,2.8423,0;11.1036,2.4415,0;12.8291,.2748,0;13.3329,.6728,0;13.0265,2.7305,0;12.4285,2.9644,0;9.5127,1.6532,0;6.4446,.9196,0;5.4953,.6051,0;5.8127,1.237,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.4452,.3636,0;14.9697,1.215,0;15.1331,.527,0;6.6647,-4.883,0;7.4118,-5.5478,0;6.7058,-5.5889,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.5484,2.0822,0;

Duplicates CHEMBL5185864_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.sdf

Formula	C₃₂H₄₁ClN₇O₃S
MW	639.23
InChIKey	CJMBUICQFXORMI-ZAMOILNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	6.5351
PSA	105.41
MR	189.963
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.40466
PM7_Total_Energy_ev	-7108.5516
PM7_Electronic_Energy_ev	-75069.5722
PM7_Dipole_Debye	46.88179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	617.18
PM7_COSMO_Volue_cubic_ang	750.17
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	5.482
PM7_Global_Hardness_ev	2.741
PM7_Global_Softness_ev	0.36483035388544327
PM7_Chemical_Potential_ev	-6.639
PM7_Electronigativity_ev	6.639
PM7_Back_Donation_Energy_ev	-0.68525
PM7_Electrophilicity_ev	8.040189894199198
OPENEYE_Name	5-chloro-4-(1-ethylsulfonylindol-3-yl)-~{N}-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)C)Cl
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[N@H+](CC2)C)c(cc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl)C
InChI	1/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/p+1/fC32H41ClN7O3S/h35,37H/q+1
InChI_3D	1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/p+1
AuxInfo	1/1/N:29,28,30,31,32,1,2,3,4,19,20,21,22,25,26,23,24,5,6,7,8,11,27,9,10,16,14,12,13,15,17,18,44,33,39,34,38,37,36,35,40,41,42,43/E:(10,11)(12,13)(14,15)(16,17)(41,42)/F:m/E:m/CRV:44.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5;d4s9;d6s11;s5;s6d14;d7;s10s16;;;;s19;s20;;;s23;s24;s19s20;s11;;;;s29;s7d18;d17s18;s8s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s31;s32;s32;s39;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8533,-1.644,0;7.8164,-2.0524,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;6.5203,-.8989,0;1.736,1.0058,0;7.5003,-1.0983,0;6.1695,-2.5981,0;7.1527,-2.8072,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5193,1.3571,0;9.817,.2055,0;7.8521,.6052,0;9.1499,-.5463,0;11.8492,.6266,0;11.5937,2.3424,0;12.8434,.7746,0;12.5878,2.4905,0;9.4984,1.1534,0;5.9699,.7623,0;3.6208,4.1701,0;14.7075,.7893,0;7.0383,-5.2154,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.164,-.3503,0;11.2293,1.4112,0;13.2176,1.7073,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.7031,-4.4684,0;3.0028,2.268,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3638,-1.5421,0;8.3064,-2.1521,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7042,1.8217,0;8.0936,1.6194,0;10.1281,-.1859,0;10.2563,.4443,0;7.5422,.9976,0;7.4114,.369,0;8.9678,-1.012,0;9.5763,-.8074,0;11.4093,.389,0;12.0072,.1522,0;11.6066,2.8423,0;11.1036,2.4415,0;12.8291,.2748,0;13.3329,.6728,0;13.0265,2.7305,0;12.4285,2.9644,0;9.5127,1.6532,0;6.4446,.9196,0;5.4953,.6051,0;5.8127,1.237,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.4452,.3636,0;14.9697,1.215,0;15.1331,.527,0;6.6647,-4.883,0;7.4118,-5.5478,0;6.7058,-5.5889,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.5484,2.0822,0;
Duplicates	CHEMBL5185864_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p7.sdf