CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14839 (12057)

Formula C₄₃H₄₉N₇O₉S

MW 839.96

InChIKey FWXVGKSWZJEPQI-CFFMDFDWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 16

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.71

logP 8.6417

PSA 208.74

MR 231.379

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.83485

PM7_Total_Energy_ev -10077.6229

PM7_Electronic_Energy_ev -134334.73489

PM7_Dipole_Debye 12.45375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 689.02

PM7_COSMO_Volue_cubic_ang 1005.6

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 2.699436038514443

OPENEYE_Name 3-[[4-[[4-[[5-~{tert}-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]carbamoylamino]-1-naphthyl]oxy]pyrimidin-2-yl]amino]-5-ethynyl-~{N}-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

SMILES C#Cc1cc(cc(c1)Nc2nccc(n2)Oc3ccc(c4c3cccc4)NC(=O)Nc5cc(cc(c5OC)NS(=O)(=O)C)C(C)(C)C)C(=O)NCCOCCOCCOC

Canonical_SMILES COCCOCCOCCNC(=O)c1cc(Nc2nccc(n2)Oc2ccc(c3c2cccc3)NC(=O)Nc2cc(cc(c2OC)NS(=O)(=O)C)C(C)(C)C)cc(c1)C#C

InChI 1/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)/f/h44,46-48H

InChI_3D 1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)

AuxInfo 1/1/N:1,31,32,33,35,34,36,2,3,4,5,6,7,8,9,15,37,38,39,40,41,42,10,11,12,13,14,16,19,20,22,17,18,21,23,24,25,27,26,29,28,30,43,50,44,46,47,48,45,49,51,52,53,54,57,56,58,59,55,60/E:(2,3,4)(53,54)/F:m/E:m/CRV:60.6/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s7;;;;;;;d9;s2d10s11;d5;d6s17;s10d12;d13s14;d7s17;d11s12;s13;d14;d8s18;d23s24;s9;;s19;;;;;;;;;s37;;s39;;s41;s20s31s32s33;s15d28;d27s28;s22s28;s21s30;s23s30;s24;s29s37;d29;d30;;;s25s27;s26s34;s35s39;s38s41;s40s42;s36s49d53d54;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;/rC:4.3361,-2.5102,0;4.3375,-1.5102,0;.0002,-5.0065,0;.8698,-4.5013,0;-.8662,-4.5061,0;.873,-3.4958,0;-1.7433,-2.0008,0;-.873,-1.4967,0;;5.205,-.0101,0;3.4699,-.005,0;4.3417,1.495,0;-5.203,-2.0101,0;-6.938,-2.0098,0;0,1.0051,0;4.3389,-.5102,0;-.8723,-3.5045,0;-.0021,-3.0004,0;5.2108,.9899,0;-6.0704,-1.5125,0;-1.7391,-3.0056,0;3.4668,1.0001,0;-5.2032,-3.0153,0;-6.9382,-3.015,0;.0014,-1.9976,0;-6.0707,-3.5229,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;-3.4711,-3.0105,0;-7.0701,.2377,0;-5.0701,.2374,0;-6.07,1.2375,0;-5.2051,-5.773,0;14.7652,7.4485,0;-7.812,-5.5123,0;6.9515,2.9823,0;7.8197,3.4786,0;13.0288,6.456,0;12.1606,5.9598,0;9.5561,4.4711,0;10.4242,4.9673,0;-6.0701,.2375,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.6037,-3.5081,0;-4.3357,-3.5129,0;-7.8057,-3.5123,0;6.0833,2.4861,0;6.9428,.9824,0;-3.4739,-2.0105,0;-8.8088,-4.5092,0;-6.8089,-4.5154,0;.8674,-1.4976,0;-6.071,-5.2729,0;13.897,6.9522,0;8.6879,3.9748,0;11.2924,5.4635,0;-7.8089,-4.5123,0;4.3353,-3.0102,0;.0009,-5.5065,0;1.3028,-4.7514,0;-1.2984,-4.7574,0;1.3053,-3.2447,0;-2.177,-1.752,0;-.8742,-.9968,0;-.4327,-.2506,0;5.6373,-.2614,0;3.0369,-.2551,0;4.3446,1.995,0;-4.7703,-1.7596,0;-7.3706,-1.7591,0;-.4337,1.2538,0;-7.0702,-.2623,0;-7.0701,.7377,0;-7.5701,.2378,0;-5.0701,.7374,0;-5.0702,-.2626,0;-4.5701,.2373,0;-6.57,1.2376,0;-5.57,1.2374,0;-6.0699,1.7375,0;-4.955,-5.34,0;-5.4552,-6.206,0;-4.7721,-6.0231,0;15.0133,7.0144,0;14.5171,7.8826,0;15.1993,7.6966,0;-7.312,-5.5139,0;-8.312,-5.5108,0;-7.8135,-6.0123,0;7.1996,2.5482,0;6.7034,3.4164,0;7.5716,3.9127,0;8.0678,3.0445,0;13.2769,6.0219,0;12.7807,6.8901,0;11.9125,6.3939,0;12.4087,5.5257,0;9.3079,4.9051,0;9.8042,4.037,0;10.6724,4.5332,0;10.1761,5.4014,0;2.6037,2.0026,0;-2.6023,-4.0081,0;-4.3344,-4.0129,0;-8.238,-3.261,0;5.6514,2.738,0;

Duplicates DB14839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.sdf

Formula	C₄₃H₄₉N₇O₉S
MW	839.96
InChIKey	FWXVGKSWZJEPQI-CFFMDFDWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	16
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.71
logP	8.6417
PSA	208.74
MR	231.379
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.83485
PM7_Total_Energy_ev	-10077.6229
PM7_Electronic_Energy_ev	-134334.73489
PM7_Dipole_Debye	12.45375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	689.02
PM7_COSMO_Volue_cubic_ang	1005.6
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	2.699436038514443
OPENEYE_Name	3-[[4-[[4-[[5-~{tert}-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]carbamoylamino]-1-naphthyl]oxy]pyrimidin-2-yl]amino]-5-ethynyl-~{N}-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
SMILES	C#Cc1cc(cc(c1)Nc2nccc(n2)Oc3ccc(c4c3cccc4)NC(=O)Nc5cc(cc(c5OC)NS(=O)(=O)C)C(C)(C)C)C(=O)NCCOCCOCCOC
Canonical_SMILES	COCCOCCOCCNC(=O)c1cc(Nc2nccc(n2)Oc2ccc(c3c2cccc3)NC(=O)Nc2cc(cc(c2OC)NS(=O)(=O)C)C(C)(C)C)cc(c1)C#C
InChI	1/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)/f/h44,46-48H
InChI_3D	1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)
AuxInfo	1/1/N:1,31,32,33,35,34,36,2,3,4,5,6,7,8,9,15,37,38,39,40,41,42,10,11,12,13,14,16,19,20,22,17,18,21,23,24,25,27,26,29,28,30,43,50,44,46,47,48,45,49,51,52,53,54,57,56,58,59,55,60/E:(2,3,4)(53,54)/F:m/E:m/CRV:60.6/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s7;;;;;;;d9;s2d10s11;d5;d6s17;s10d12;d13s14;d7s17;d11s12;s13;d14;d8s18;d23s24;s9;;s19;;;;;;;;;s37;;s39;;s41;s20s31s32s33;s15d28;d27s28;s22s28;s21s30;s23s30;s24;s29s37;d29;d30;;;s25s27;s26s34;s35s39;s38s41;s40s42;s36s49d53d54;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;/rC:4.3361,-2.5102,0;4.3375,-1.5102,0;.0002,-5.0065,0;.8698,-4.5013,0;-.8662,-4.5061,0;.873,-3.4958,0;-1.7433,-2.0008,0;-.873,-1.4967,0;;5.205,-.0101,0;3.4699,-.005,0;4.3417,1.495,0;-5.203,-2.0101,0;-6.938,-2.0098,0;0,1.0051,0;4.3389,-.5102,0;-.8723,-3.5045,0;-.0021,-3.0004,0;5.2108,.9899,0;-6.0704,-1.5125,0;-1.7391,-3.0056,0;3.4668,1.0001,0;-5.2032,-3.0153,0;-6.9382,-3.015,0;.0014,-1.9976,0;-6.0707,-3.5229,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;-3.4711,-3.0105,0;-7.0701,.2377,0;-5.0701,.2374,0;-6.07,1.2375,0;-5.2051,-5.773,0;14.7652,7.4485,0;-7.812,-5.5123,0;6.9515,2.9823,0;7.8197,3.4786,0;13.0288,6.456,0;12.1606,5.9598,0;9.5561,4.4711,0;10.4242,4.9673,0;-6.0701,.2375,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.6037,-3.5081,0;-4.3357,-3.5129,0;-7.8057,-3.5123,0;6.0833,2.4861,0;6.9428,.9824,0;-3.4739,-2.0105,0;-8.8088,-4.5092,0;-6.8089,-4.5154,0;.8674,-1.4976,0;-6.071,-5.2729,0;13.897,6.9522,0;8.6879,3.9748,0;11.2924,5.4635,0;-7.8089,-4.5123,0;4.3353,-3.0102,0;.0009,-5.5065,0;1.3028,-4.7514,0;-1.2984,-4.7574,0;1.3053,-3.2447,0;-2.177,-1.752,0;-.8742,-.9968,0;-.4327,-.2506,0;5.6373,-.2614,0;3.0369,-.2551,0;4.3446,1.995,0;-4.7703,-1.7596,0;-7.3706,-1.7591,0;-.4337,1.2538,0;-7.0702,-.2623,0;-7.0701,.7377,0;-7.5701,.2378,0;-5.0701,.7374,0;-5.0702,-.2626,0;-4.5701,.2373,0;-6.57,1.2376,0;-5.57,1.2374,0;-6.0699,1.7375,0;-4.955,-5.34,0;-5.4552,-6.206,0;-4.7721,-6.0231,0;15.0133,7.0144,0;14.5171,7.8826,0;15.1993,7.6966,0;-7.312,-5.5139,0;-8.312,-5.5108,0;-7.8135,-6.0123,0;7.1996,2.5482,0;6.7034,3.4164,0;7.5716,3.9127,0;8.0678,3.0445,0;13.2769,6.0219,0;12.7807,6.8901,0;11.9125,6.3939,0;12.4087,5.5257,0;9.3079,4.9051,0;9.8042,4.037,0;10.6724,4.5332,0;10.1761,5.4014,0;2.6037,2.0026,0;-2.6023,-4.0081,0;-4.3344,-4.0129,0;-8.238,-3.261,0;5.6514,2.738,0;
Duplicates	DB14839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14839.sdf