CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12874_p0 (10638)

Formula C₂₉H₃₂N₆O₄S

MW 560.67

InChIKey CVWXJKQAOSCOAB-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 5.9404

PSA 134.4

MR 160.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.31

PM7_Total_Energy_ev -6466.08447

PM7_Electronic_Energy_ev -55894.52451

PM7_Dipole_Debye 1.82877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 578.73

PM7_COSMO_Volue_cubic_ang 645.12

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 2.7402510678056595

OPENEYE_Name 1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[6-(2-morpholinoethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

SMILES c1cc(ccc1c2cn3c4ccc(cc4sc3n2)OCCN5CCOCC5)NC(=O)Nc6cc(on6)C(C)(C)C

Canonical_SMILES O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2ccc(c1)OCCN1CCOCC1

InChI 1/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)/f/h30,32H

InChI_3D 1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)

AuxInfo 1/1/N:24,25,26,1,2,4,5,6,3,20,21,27,22,23,28,7,8,9,10,12,13,15,11,14,16,17,19,18,29,34,30,35,31,33,32,36,38,39,37,40/E:(1,2,3)(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s7d11;d9s10;d8;s8;;;;;s20;s21;;;;;s27;s16s24s25s26;s15d18;d17;s9s11s18;s20s21s27;s12s19;s17s19;d19;s16s31;s22s23;s13s28;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;s35;/rC:6.5633,2.4432,0;5.5374,3.8424,0;.8736,1.5067,0;7.374,3.0376,0;6.348,4.4368,0;.0051,1.0055,0;.8635,-.5043,0;7.7954,7.7041,0;3.2838,2.1191,0;5.6492,2.8486,0;1.7426,.9967,0;7.2704,4.0374,0;;1.7415,-.0079,0;4.2379,1.8138,0;8.0004,8.6828,0;8.6655,7.2082,0;3.2908,.4981,0;7.968,5.6228,0;-.0186,-3.9975,0;-1.7536,-3.9887,0;-.0237,-5.0026,0;-1.7587,-4.9939,0;7.5608,10.6498,0;6.0825,9.3026,0;6.1481,10.7153,0;-.8786,-2.4956,0;-.8736,-1.4956,0;6.8217,9.9762,0;4.2422,.8118,0;9.4077,7.8807,0;2.6984,1.3061,0;-.8836,-3.4956,0;8.0769,4.6287,0;8.7744,6.2141,0;7.0527,6.0255,0;8.9943,8.7963,0;-.8937,-5.506,0;-.8685,-.4956,0;2.6967,-.3194,0;6.6171,1.9461,0;5.0794,4.0431,0;.8754,2.0067,0;7.831,2.8349,0;6.2921,4.9336,0;-.4273,1.2566,0;.86,-1.0043,0;7.3395,7.4987,0;3.1272,2.5939,0;.1538,-3.5281,0;.4734,-4.0863,0;-2.2465,-4.0726,0;-1.9213,-3.5177,0;.469,-4.9173,0;.1468,-5.4727,0;-1.9339,-5.4622,0;-2.2504,-4.9037,0;7.8976,10.2802,0;7.224,11.0193,0;7.9303,10.9866,0;5.7458,9.6722,0;6.4193,8.9331,0;5.713,8.9658,0;6.5176,11.0521,0;5.7785,10.3785,0;5.8113,11.0849,0;-.3786,-2.4981,0;-1.3786,-2.4931,0;-1.3736,-1.4931,0;-.3736,-1.4981,0;8.5345,4.4274,0;9.2321,6.0127,0;

Duplicates DB12874_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.sdf

Formula	C₂₉H₃₂N₆O₄S
MW	560.67
InChIKey	CVWXJKQAOSCOAB-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	5.9404
PSA	134.4
MR	160.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.31
PM7_Total_Energy_ev	-6466.08447
PM7_Electronic_Energy_ev	-55894.52451
PM7_Dipole_Debye	1.82877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	578.73
PM7_COSMO_Volue_cubic_ang	645.12
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	2.7402510678056595
OPENEYE_Name	1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[6-(2-morpholinoethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILES	c1cc(ccc1c2cn3c4ccc(cc4sc3n2)OCCN5CCOCC5)NC(=O)Nc6cc(on6)C(C)(C)C
Canonical_SMILES	O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2ccc(c1)OCCN1CCOCC1
InChI	1/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)/f/h30,32H
InChI_3D	1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
AuxInfo	1/1/N:24,25,26,1,2,4,5,6,3,20,21,27,22,23,28,7,8,9,10,12,13,15,11,14,16,17,19,18,29,34,30,35,31,33,32,36,38,39,37,40/E:(1,2,3)(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s7d11;d9s10;d8;s8;;;;;s20;s21;;;;;s27;s16s24s25s26;s15d18;d17;s9s11s18;s20s21s27;s12s19;s17s19;d19;s16s31;s22s23;s13s28;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;s35;/rC:6.5633,2.4432,0;5.5374,3.8424,0;.8736,1.5067,0;7.374,3.0376,0;6.348,4.4368,0;.0051,1.0055,0;.8635,-.5043,0;7.7954,7.7041,0;3.2838,2.1191,0;5.6492,2.8486,0;1.7426,.9967,0;7.2704,4.0374,0;;1.7415,-.0079,0;4.2379,1.8138,0;8.0004,8.6828,0;8.6655,7.2082,0;3.2908,.4981,0;7.968,5.6228,0;-.0186,-3.9975,0;-1.7536,-3.9887,0;-.0237,-5.0026,0;-1.7587,-4.9939,0;7.5608,10.6498,0;6.0825,9.3026,0;6.1481,10.7153,0;-.8786,-2.4956,0;-.8736,-1.4956,0;6.8217,9.9762,0;4.2422,.8118,0;9.4077,7.8807,0;2.6984,1.3061,0;-.8836,-3.4956,0;8.0769,4.6287,0;8.7744,6.2141,0;7.0527,6.0255,0;8.9943,8.7963,0;-.8937,-5.506,0;-.8685,-.4956,0;2.6967,-.3194,0;6.6171,1.9461,0;5.0794,4.0431,0;.8754,2.0067,0;7.831,2.8349,0;6.2921,4.9336,0;-.4273,1.2566,0;.86,-1.0043,0;7.3395,7.4987,0;3.1272,2.5939,0;.1538,-3.5281,0;.4734,-4.0863,0;-2.2465,-4.0726,0;-1.9213,-3.5177,0;.469,-4.9173,0;.1468,-5.4727,0;-1.9339,-5.4622,0;-2.2504,-4.9037,0;7.8976,10.2802,0;7.224,11.0193,0;7.9303,10.9866,0;5.7458,9.6722,0;6.4193,8.9331,0;5.713,8.9658,0;6.5176,11.0521,0;5.7785,10.3785,0;5.8113,11.0849,0;-.3786,-2.4981,0;-1.3786,-2.4931,0;-1.3736,-1.4931,0;-.3736,-1.4981,0;8.5345,4.4274,0;9.2321,6.0127,0;
Duplicates	DB12874_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12874_p0.sdf