CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12669_p7 (10448)

Formula C₃₃H₃₉N₈O₄S

MW 643.78

InChIKey MAFACRSJGNJHCF-JTQQHKITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.15

logP 6.278

PSA 155.44

MR 191.543

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.77334

PM7_Total_Energy_ev -7418.83734

PM7_Electronic_Energy_ev -75222.50484

PM7_Dipole_Debye 35.07478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 633.15

PM7_COSMO_Volue_cubic_ang 748.6

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 5.785

PM7_Global_Hardness_ev 2.8925

PM7_Global_Softness_ev 0.34572169403630076

PM7_Chemical_Potential_ev -6.5495

PM7_Electronigativity_ev 6.5495

PM7_Back_Donation_Energy_ev -0.723125

PM7_Electrophilicity_ev 7.41503029386344

OPENEYE_Name 1-(2-methoxy-5-methyl-phenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea

SMILES c1cc(c(cc1C)NC(=O)Nc2nc3ccc(cc3s2)Nc4c5cc(c(cc5ncn4)OCCC[NH+]6CCN(CC6)C)OC)OC

Canonical_SMILES COc1cc2c(ncnc2cc1OCCC[NH+]1CCN(CC1)C)Nc1ccc2c(c1)sc(n2)NC(=O)Nc1cc(C)ccc1OC

InChI 1/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)/p+1/fC33H39N8O4S/h36-37,39,41H/q+1

InChI_3D 1S/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)/p+1

AuxInfo 1/1/N:27,28,29,30,31,1,3,2,4,32,23,24,25,26,33,6,8,5,7,9,11,14,10,12,13,15,16,17,18,19,20,22,21,34,35,39,40,36,41,37,38,42,43,44,45,46/E:(11,12)(13,14)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;d5;s1d6;s2;d7s10;s3d8;s6;s4d15;s5;s7d17;s8d12;s10;;;;;s23;s24;s11;;;;;s31;s31;d9s13;s9d20;s12d21;s23s24s28;s25s26s32;s14s20;s15s22;s21s22;d22;s16s29;s17s30;s18s33;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s38;/rC:9.2617,1.8192,0;4.3332,-3.5052,0;3.4667,-3.0048,0;9.7643,.9487,0;.8679,-.4977,0;7.7591,.9517,0;.8679,1.5135,0;4.3392,-1.4936,0;3.4735,1.0079,0;1.7371,0,0;8.2616,1.8163,0;5.2027,-3.0112,0;1.7358,1.0056,0;3.4697,-1.999,0;8.2617,.0812,0;9.2668,.0752,0;;0,1.0056,0;5.2057,-2.0042,0;2.6038,-.4989,0;6.754,-2.5124,0;8.2565,-1.6509,0;-2.5211,6.8462,0;-1.1976,7.9678,0;-1.8713,6.0794,0;-.5478,7.201,0;7.7617,2.6824,0;-2.8275,8.5495,0;10.7668,-.7908,0;-.8638,-1.5013,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;6.1595,-3.3254,0;-2.181,7.7866,0;-.8814,6.253,0;2.6037,-1.4989,0;7.7591,-.7833,0;7.754,-2.5154,0;9.2565,-1.6538,0;9.7668,-.7908,0;-.8653,-.5013,0;-.8675,1.5031,0;6.1644,-1.696,0;9.5111,2.2526,0;4.3314,-4.0052,0;3.0333,-3.2541,0;10.2643,.9501,0;.8677,-.9977,0;7.2591,.9525,0;.8679,2.0135,0;4.3408,-.9936,0;3.9064,1.258,0;-2.9549,7.0949,0;-2.841,6.4619,0;-.766,8.2203,0;-1.3717,8.4365,0;-2.3036,5.8282,0;-1.6998,5.6098,0;-.1126,6.9548,0;-.229,7.5862,0;7.3286,2.4324,0;8.1947,2.9323,0;7.5117,3.1154,0;-2.4461,8.8728,0;-3.209,8.2263,0;-3.1508,8.931,0;10.7668,-.2908,0;10.7668,-1.2908,0;11.2668,-.7908,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;7.2591,-.7819,0;8.0027,-2.9491,0;-.3885,6.1696,0;

Duplicates DB12669_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.sdf

Formula	C₃₃H₃₉N₈O₄S
MW	643.78
InChIKey	MAFACRSJGNJHCF-JTQQHKITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.15
logP	6.278
PSA	155.44
MR	191.543
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.77334
PM7_Total_Energy_ev	-7418.83734
PM7_Electronic_Energy_ev	-75222.50484
PM7_Dipole_Debye	35.07478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	633.15
PM7_COSMO_Volue_cubic_ang	748.6
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	5.785
PM7_Global_Hardness_ev	2.8925
PM7_Global_Softness_ev	0.34572169403630076
PM7_Chemical_Potential_ev	-6.5495
PM7_Electronigativity_ev	6.5495
PM7_Back_Donation_Energy_ev	-0.723125
PM7_Electrophilicity_ev	7.41503029386344
OPENEYE_Name	1-(2-methoxy-5-methyl-phenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
SMILES	c1cc(c(cc1C)NC(=O)Nc2nc3ccc(cc3s2)Nc4c5cc(c(cc5ncn4)OCCC[NH+]6CCN(CC6)C)OC)OC
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCC[NH+]1CCN(CC1)C)Nc1ccc2c(c1)sc(n2)NC(=O)Nc1cc(C)ccc1OC
InChI	1/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)/p+1/fC33H39N8O4S/h36-37,39,41H/q+1
InChI_3D	1S/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)/p+1
AuxInfo	1/1/N:27,28,29,30,31,1,3,2,4,32,23,24,25,26,33,6,8,5,7,9,11,14,10,12,13,15,16,17,18,19,20,22,21,34,35,39,40,36,41,37,38,42,43,44,45,46/E:(11,12)(13,14)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;d5;s1d6;s2;d7s10;s3d8;s6;s4d15;s5;s7d17;s8d12;s10;;;;;s23;s24;s11;;;;;s31;s31;d9s13;s9d20;s12d21;s23s24s28;s25s26s32;s14s20;s15s22;s21s22;d22;s16s29;s17s30;s18s33;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s38;/rC:9.2617,1.8192,0;4.3332,-3.5052,0;3.4667,-3.0048,0;9.7643,.9487,0;.8679,-.4977,0;7.7591,.9517,0;.8679,1.5135,0;4.3392,-1.4936,0;3.4735,1.0079,0;1.7371,0,0;8.2616,1.8163,0;5.2027,-3.0112,0;1.7358,1.0056,0;3.4697,-1.999,0;8.2617,.0812,0;9.2668,.0752,0;;0,1.0056,0;5.2057,-2.0042,0;2.6038,-.4989,0;6.754,-2.5124,0;8.2565,-1.6509,0;-2.5211,6.8462,0;-1.1976,7.9678,0;-1.8713,6.0794,0;-.5478,7.201,0;7.7617,2.6824,0;-2.8275,8.5495,0;10.7668,-.7908,0;-.8638,-1.5013,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;6.1595,-3.3254,0;-2.181,7.7866,0;-.8814,6.253,0;2.6037,-1.4989,0;7.7591,-.7833,0;7.754,-2.5154,0;9.2565,-1.6538,0;9.7668,-.7908,0;-.8653,-.5013,0;-.8675,1.5031,0;6.1644,-1.696,0;9.5111,2.2526,0;4.3314,-4.0052,0;3.0333,-3.2541,0;10.2643,.9501,0;.8677,-.9977,0;7.2591,.9525,0;.8679,2.0135,0;4.3408,-.9936,0;3.9064,1.258,0;-2.9549,7.0949,0;-2.841,6.4619,0;-.766,8.2203,0;-1.3717,8.4365,0;-2.3036,5.8282,0;-1.6998,5.6098,0;-.1126,6.9548,0;-.229,7.5862,0;7.3286,2.4324,0;8.1947,2.9323,0;7.5117,3.1154,0;-2.4461,8.8728,0;-3.209,8.2263,0;-3.1508,8.931,0;10.7668,-.2908,0;10.7668,-1.2908,0;11.2668,-.7908,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;7.2591,-.7819,0;8.0027,-2.9491,0;-.3885,6.1696,0;
Duplicates	DB12669_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12669_p7.sdf