CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15187_p7 (12289)

Formula C₂₄H₃₁ClN₇O₂S

MW 517.07

InChIKey YUAALFPUEOYPNX-ASIYSHTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.39

logP 4.9317

PSA 103.28

MR 148.398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.87714

PM7_Total_Energy_ev -5696.36467

PM7_Electronic_Energy_ev -54331.08808

PM7_Dipole_Debye 30.36573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 492.22

PM7_COSMO_Volue_cubic_ang 609.99

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 7.727871338311315

OPENEYE_Name 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCN(CC4)C)Cl)S(=O)(=O)N(C)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl

InChI 1/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)/p+1/fC24H31ClN7O2S/h27-28,32H/q+1

InChI_3D 1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:22,23,21,1,2,5,8,3,4,6,7,17,18,19,20,9,24,10,11,14,12,13,15,16,35,25,30,29,26,31,27,28,32,33,34/E:(1,2)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;s17;s18;;;;s10;s9d16;d15s16;s17s18s21;s19s20s24;s12s15;s11s16;s22s23;;;s13s31d32d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-1.7337,-2.7424,0;-1.7396,-3.7424,0;4.3389,-.5102,0;5.2108,.9899,0;-.8677,-2.2424,0;3.4699,-.005,0;4.3417,1.495,0;-.8706,-4.2476,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.0014,-2.7476,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;7.2766,-3.1086,0;8.9096,-2.5231,0;6.9373,-2.1625,0;8.5704,-1.577,0;8.5985,-4.2256,0;2.3789,-6.1348,0;3.2493,-4.6373,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;8.261,-3.2843,0;7.5826,-1.392,0;.8674,-2.2476,0;2.6023,1.5026,0;2.3818,-5.1348,0;1.0147,-5.4968,0;2.0198,-3.7677,0;1.5173,-4.6322,0;-.8653,-.5012,0;-2.166,-2.4911,0;-2.1737,-3.9905,0;4.3382,-1.0102,0;5.6449,1.238,0;-.8669,-1.7424,0;3.0369,-.2551,0;4.3446,1.995,0;-.8735,-4.7476,0;-.4337,1.2538,0;7.2751,-3.6086,0;6.7838,-3.1935,0;9.344,-2.2756,0;9.2284,-2.9083,0;6.5036,-2.4112,0;6.6163,-1.7791,0;8.5747,-1.077,0;9.0633,-1.4935,0;9.0692,-4.0569,0;8.1278,-4.3943,0;8.7672,-4.6963,0;1.8789,-6.1333,0;2.8789,-6.1362,0;2.3774,-6.6348,0;3.4981,-5.0711,0;3.0006,-4.2036,0;3.6831,-4.3886,0;6.3208,-.0803,0;5.8183,-.9449,0;1.3004,-2.4976,0;2.6037,2.0026,0;7.7567,-.9233,0;

Duplicates DB15187_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.sdf

Formula	C₂₄H₃₁ClN₇O₂S
MW	517.07
InChIKey	YUAALFPUEOYPNX-ASIYSHTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.39
logP	4.9317
PSA	103.28
MR	148.398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.87714
PM7_Total_Energy_ev	-5696.36467
PM7_Electronic_Energy_ev	-54331.08808
PM7_Dipole_Debye	30.36573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	492.22
PM7_COSMO_Volue_cubic_ang	609.99
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	7.727871338311315
OPENEYE_Name	2-[[5-chloro-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCN(CC4)C)Cl)S(=O)(=O)N(C)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl
InChI	1/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)/p+1/fC24H31ClN7O2S/h27-28,32H/q+1
InChI_3D	1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:22,23,21,1,2,5,8,3,4,6,7,17,18,19,20,9,24,10,11,14,12,13,15,16,35,25,30,29,26,31,27,28,32,33,34/E:(1,2)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;s17;s18;;;;s10;s9d16;d15s16;s17s18s21;s19s20s24;s12s15;s11s16;s22s23;;;s13s31d32d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-1.7337,-2.7424,0;-1.7396,-3.7424,0;4.3389,-.5102,0;5.2108,.9899,0;-.8677,-2.2424,0;3.4699,-.005,0;4.3417,1.495,0;-.8706,-4.2476,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.0014,-2.7476,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;7.2766,-3.1086,0;8.9096,-2.5231,0;6.9373,-2.1625,0;8.5704,-1.577,0;8.5985,-4.2256,0;2.3789,-6.1348,0;3.2493,-4.6373,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;8.261,-3.2843,0;7.5826,-1.392,0;.8674,-2.2476,0;2.6023,1.5026,0;2.3818,-5.1348,0;1.0147,-5.4968,0;2.0198,-3.7677,0;1.5173,-4.6322,0;-.8653,-.5012,0;-2.166,-2.4911,0;-2.1737,-3.9905,0;4.3382,-1.0102,0;5.6449,1.238,0;-.8669,-1.7424,0;3.0369,-.2551,0;4.3446,1.995,0;-.8735,-4.7476,0;-.4337,1.2538,0;7.2751,-3.6086,0;6.7838,-3.1935,0;9.344,-2.2756,0;9.2284,-2.9083,0;6.5036,-2.4112,0;6.6163,-1.7791,0;8.5747,-1.077,0;9.0633,-1.4935,0;9.0692,-4.0569,0;8.1278,-4.3943,0;8.7672,-4.6963,0;1.8789,-6.1333,0;2.8789,-6.1362,0;2.3774,-6.6348,0;3.4981,-5.0711,0;3.0006,-4.2036,0;3.6831,-4.3886,0;6.3208,-.0803,0;5.8183,-.9449,0;1.3004,-2.4976,0;2.6037,2.0026,0;7.7567,-.9233,0;
Duplicates	DB15187_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p7.sdf