CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11995_p7 (9723)

Formula C₂₉H₃₄Cl₂N₆O₃S₂

MW 649.65

InChIKey OFZJKCQENFPZBH-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.44

logP 6.9365

PSA 159.58

MR 182.628

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.11534

PM7_Total_Energy_ev -6906.967

PM7_Electronic_Energy_ev -67219.75796

PM7_Dipole_Debye 68.52979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.761

PM7_LUMO_Energy_ev -2.65

PM7_COSMO_Area_square_ang 596.01

PM7_COSMO_Volue_cubic_ang 721.02

PM7_Electron_Affinity_ev 2.65

PM7_Ionization_Energy_ev 5.761

PM7_Energy_Gap_ev 3.111

PM7_Global_Hardness_ev 1.5555

PM7_Global_Softness_ev 0.6428801028608164

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -0.388875

PM7_Electrophilicity_ev 5.685062761170042

OPENEYE_Name 1-[3-chloro-5-[[4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-4-ium-1-yl)thiazol-2-yl]carbamoyl]-2-pyridyl]piperidine-4-carboxylate

SMILES c1c(cnc(c1Cl)N2CCC(CC2)C(=O)[O-])C(=O)Nc3nc(c(s3)N4CC[NH+](CC4)C5CCCCC5)c6cc(cs6)Cl

Canonical_SMILES OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=O)Nc1sc(c(n1)c1scc(c1)Cl)N1CC[NH+](CC1)C1CCCCC1

InChI 1/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)/f/h34-35H

InChI_3D 1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)/p+1

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,26,27,24,25,1,2,3,4,28,5,7,29,6,9,8,10,13,11,14,12,42,41,30,31,35,34,32,33,36,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(39,40)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOO-SSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;s1;s2d4;;d2s8;d6;d8;;s5;;;s15;s15;s16;s17;;;s20;s21;;;s24;s25;s14s20s21;s18s19;d3s10;s8d12;s10s22s23;s11s24s25;s26s27s29;s12s13;d13;d14;s14;s4s9;s11s12;s6;s7;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s34;/rC:;-3.5814,-4.49,0;-.8675,1.5027,0;-5.1668,-4.832,0;-.8675,.4975,0;.8675,.4975,0;-4.2501,-5.2355,0;-3.6798,-2.7121,0;-4.0852,-3.6263,0;.8675,1.5027,0;-4.1799,-1.8461,0;-2.5966,-1.505,0;-1.7328,-.0038,0;4.084,4.6423,0;-10.6205,-2.323,0;-10.0375,-1.5105,0;-10.2135,-3.2365,0;-9.0375,-1.6124,0;-9.2135,-3.3385,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;-5.7577,-2.5572,0;-5.5819,-.8314,0;-6.7577,-2.4554,0;-6.5818,-.7295,0;3.479,3.0002,0;-8.6204,-2.5269,0;0,2.0104,0;-2.7009,-2.5012,0;1.735,2.0001,0;-5.1748,-1.7448,0;-7.1746,-1.541,0;-1.7313,-1.0038,0;-2.5995,.495,0;5.0695,4.8121,0;3.4442,5.4109,0;-5.0641,-3.8327,0;-3.5152,-1.0987,0;1.7328,-.0038,0;-4.0392,-6.213,0;0,-.5,0;-3.0839,-4.5407,0;-1.3012,1.7514,0;-5.599,-5.0834,0;-11.0344,-2.6035,0;-10.9693,-1.9648,0;-10.488,-1.2936,0;-9.9017,-1.0293,0;-10.1775,-3.7352,0;-10.6985,-3.3581,0;-9.0749,-1.1138,0;-8.5532,-1.488,0;-8.7643,-3.558,0;-9.3507,-3.8193,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;-5.3072,-2.7742,0;-5.8936,-3.0384,0;-5.6179,-.3327,0;-5.0969,-.7098,0;-6.7202,-2.9539,0;-7.2419,-2.5797,0;-7.031,-.51,0;-6.4446,-.2487,0;3.9712,2.9124,0;-8.2727,-2.8862,0;-1.298,-1.2531,0;-7.5224,-1.1817,0;

Duplicates DB11995_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.sdf

Formula	C₂₉H₃₄Cl₂N₆O₃S₂
MW	649.65
InChIKey	OFZJKCQENFPZBH-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.44
logP	6.9365
PSA	159.58
MR	182.628
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.11534
PM7_Total_Energy_ev	-6906.967
PM7_Electronic_Energy_ev	-67219.75796
PM7_Dipole_Debye	68.52979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.761
PM7_LUMO_Energy_ev	-2.65
PM7_COSMO_Area_square_ang	596.01
PM7_COSMO_Volue_cubic_ang	721.02
PM7_Electron_Affinity_ev	2.65
PM7_Ionization_Energy_ev	5.761
PM7_Energy_Gap_ev	3.111
PM7_Global_Hardness_ev	1.5555
PM7_Global_Softness_ev	0.6428801028608164
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-0.388875
PM7_Electrophilicity_ev	5.685062761170042
OPENEYE_Name	1-[3-chloro-5-[[4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-4-ium-1-yl)thiazol-2-yl]carbamoyl]-2-pyridyl]piperidine-4-carboxylate
SMILES	c1c(cnc(c1Cl)N2CCC(CC2)C(=O)[O-])C(=O)Nc3nc(c(s3)N4CC[NH+](CC4)C5CCCCC5)c6cc(cs6)Cl
Canonical_SMILES	OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=O)Nc1sc(c(n1)c1scc(c1)Cl)N1CC[NH+](CC1)C1CCCCC1
InChI	1/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)/f/h34-35H
InChI_3D	1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)/p+1
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,26,27,24,25,1,2,3,4,28,5,7,29,6,9,8,10,13,11,14,12,42,41,30,31,35,34,32,33,36,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(39,40)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOO-SSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;s1;s2d4;;d2s8;d6;d8;;s5;;;s15;s15;s16;s17;;;s20;s21;;;s24;s25;s14s20s21;s18s19;d3s10;s8d12;s10s22s23;s11s24s25;s26s27s29;s12s13;d13;d14;s14;s4s9;s11s12;s6;s7;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s34;/rC:;-3.5814,-4.49,0;-.8675,1.5027,0;-5.1668,-4.832,0;-.8675,.4975,0;.8675,.4975,0;-4.2501,-5.2355,0;-3.6798,-2.7121,0;-4.0852,-3.6263,0;.8675,1.5027,0;-4.1799,-1.8461,0;-2.5966,-1.505,0;-1.7328,-.0038,0;4.084,4.6423,0;-10.6205,-2.323,0;-10.0375,-1.5105,0;-10.2135,-3.2365,0;-9.0375,-1.6124,0;-9.2135,-3.3385,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;-5.7577,-2.5572,0;-5.5819,-.8314,0;-6.7577,-2.4554,0;-6.5818,-.7295,0;3.479,3.0002,0;-8.6204,-2.5269,0;0,2.0104,0;-2.7009,-2.5012,0;1.735,2.0001,0;-5.1748,-1.7448,0;-7.1746,-1.541,0;-1.7313,-1.0038,0;-2.5995,.495,0;5.0695,4.8121,0;3.4442,5.4109,0;-5.0641,-3.8327,0;-3.5152,-1.0987,0;1.7328,-.0038,0;-4.0392,-6.213,0;0,-.5,0;-3.0839,-4.5407,0;-1.3012,1.7514,0;-5.599,-5.0834,0;-11.0344,-2.6035,0;-10.9693,-1.9648,0;-10.488,-1.2936,0;-9.9017,-1.0293,0;-10.1775,-3.7352,0;-10.6985,-3.3581,0;-9.0749,-1.1138,0;-8.5532,-1.488,0;-8.7643,-3.558,0;-9.3507,-3.8193,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;-5.3072,-2.7742,0;-5.8936,-3.0384,0;-5.6179,-.3327,0;-5.0969,-.7098,0;-6.7202,-2.9539,0;-7.2419,-2.5797,0;-7.031,-.51,0;-6.4446,-.2487,0;3.9712,2.9124,0;-8.2727,-2.8862,0;-1.298,-1.2531,0;-7.5224,-1.1817,0;
Duplicates	DB11995_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11995_p7.sdf