CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15187_p0 (12288)

Formula C₂₄H₃₀ClN₇O₂S

MW 516.06

InChIKey YUAALFPUEOYPNX-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.39

logP 4.7175

PSA 102.08

MR 147.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.19452

PM7_Total_Energy_ev -5689.01187

PM7_Electronic_Energy_ev -53853.02562

PM7_Dipole_Debye 6.93633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 489.32

PM7_COSMO_Volue_cubic_ang 604.07

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.971846186166774

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CN4CCN(CC4)C)Cl)S(=O)(=O)N(C)C

Canonical_SMILES CN1CCN(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)/f/h27-28H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;1.742,4.018,0;3.477,4.013,0;2.6025,-1.4924,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;3.4885,8.0231,0;1.7537,8.0281,0;3.4856,7.018,0;1.7508,7.023,0;2.6254,9.5232,0;.0043,-5.0078,0;-.8661,-3.5104,0;2.6139,5.513,0;.8674,1.5126,0;1.7348,0,0;2.6226,8.5232,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,-4.0078,0;1.3685,-4.3698,0;.3634,-2.6407,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6017,-.9924,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-3.9976,0;-.4337,1.2538,0;3.66,8.4927,0;3.9807,7.9353,0;1.261,7.9431,0;1.5849,8.4987,0;3.9781,7.1043,0;3.6571,6.5483,0;1.5766,6.5543,0;1.2588,7.1122,0;2.1254,9.5246,0;3.1254,9.5217,0;2.6269,10.0232,0;.5043,-5.0064,0;-.4957,-5.0093,0;.0058,-5.5078,0;-1.1149,-3.9442,0;-1.2999,-3.2617,0;-.6174,-3.0767,0;3.1139,5.5115,0;2.1139,5.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB15187_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.sdf

Formula	C₂₄H₃₀ClN₇O₂S
MW	516.06
InChIKey	YUAALFPUEOYPNX-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.39
logP	4.7175
PSA	102.08
MR	147.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.19452
PM7_Total_Energy_ev	-5689.01187
PM7_Electronic_Energy_ev	-53853.02562
PM7_Dipole_Debye	6.93633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	489.32
PM7_COSMO_Volue_cubic_ang	604.07
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.971846186166774
OPENEYE_Name	2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CN4CCN(CC4)C)Cl)S(=O)(=O)N(C)C
Canonical_SMILES	CN1CCN(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)/f/h27-28H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;1.742,4.018,0;3.477,4.013,0;2.6025,-1.4924,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;3.4885,8.0231,0;1.7537,8.0281,0;3.4856,7.018,0;1.7508,7.023,0;2.6254,9.5232,0;.0043,-5.0078,0;-.8661,-3.5104,0;2.6139,5.513,0;.8674,1.5126,0;1.7348,0,0;2.6226,8.5232,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,-4.0078,0;1.3685,-4.3698,0;.3634,-2.6407,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6017,-.9924,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-3.9976,0;-.4337,1.2538,0;3.66,8.4927,0;3.9807,7.9353,0;1.261,7.9431,0;1.5849,8.4987,0;3.9781,7.1043,0;3.6571,6.5483,0;1.5766,6.5543,0;1.2588,7.1122,0;2.1254,9.5246,0;3.1254,9.5217,0;2.6269,10.0232,0;.5043,-5.0064,0;-.4957,-5.0093,0;.0058,-5.5078,0;-1.1149,-3.9442,0;-1.2999,-3.2617,0;-.6174,-3.0767,0;3.1139,5.5115,0;2.1139,5.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB15187_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15187_p0.sdf