CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192444 (106051)

Formula C₃₂H₃₆N₁₀O₅S

MW 672.76

InChIKey SJVMDYMKTVEZEE-ATJBMSBKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.94

logP 5.4065

PSA 231.03

MR 183.757

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.9005

PM7_Total_Energy_ev -7930.17365

PM7_Electronic_Energy_ev -89725.36799

PM7_Dipole_Debye 11.71622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -1.773

PM7_COSMO_Area_square_ang 563.63

PM7_COSMO_Volue_cubic_ang 797.39

PM7_Electron_Affinity_ev 1.773

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 6.4

PM7_Global_Hardness_ev 3.2

PM7_Global_Softness_ev 0.3125

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.8

PM7_Electrophilicity_ev 3.86417640625

OPENEYE_Name (2~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]pentanoic acid

SMILES c1cc2c(cccc2S(=O)(=O)NCCCC(C(=O)O)NC(=O)c3ccc(cc3)N(C)Cc4cnc5c(n4)c(nc(n5)N)N)c(c1)N(C)C

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCCNS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C32H36N10O5S/c1-41(2)25-10-4-8-23-22(25)7-5-11-26(23)48(46,47)36-16-6-9-24(31(44)45)38-30(43)19-12-14-21(15-13-19)42(3)18-20-17-35-29-27(37-20)28(33)39-32(34)40-29/h4-5,7-8,10-15,17,24,36H,6,9,16,18H2,1-3H3,(H,38,43)(H,44,45)(H4,33,34,35,39,40)/f/h38,44H,33-34H2

InChI_3D 1S/C32H36N10O5S/c1-41(2)25-10-4-8-23-22(25)7-5-11-26(23)48(46,47)36-16-6-9-24(31(44)45)38-30(43)19-12-14-21(15-13-19)42(3)18-20-17-35-29-27(37-20)28(33)39-32(34)40-29/h4-5,7-8,10-15,17,24,36H,6,9,16,18H2,1-3H3,(H,38,43)(H,44,45)(H4,33,34,35,39,40)/t24-/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,29,4,3,30,7,10,5,6,8,9,31,11,28,14,19,16,12,13,32,17,18,15,21,20,23,24,22,37,38,33,40,34,39,36,35,41,42,43,44,47,45,46,48/E:(1,2)(12,13)(14,15)(44,45)(46,47)/F:25,26,27,1,2,29,4,3,30,7,10,5,6,8,9,31,11,28,14,19,16,12,13,32,17,18,15,21,20,23,24,22,37,38,33,40,34,39,36,35,41,42,43,47,44,45,46,48/E:(1,2)(12,13)(14,15)(46,47)/CRV:48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s4;s3d12;s5d6;;s8d9;d7s12;d10s13;d11;s15;s15;;s14;;;;;s19;;s29;s29;s24s30;s11d20;d15s19;s20d22;d21s22;s21;s22;s23s32;s31;s17s25s26;s16s27s28;d23;d24;;;s24;s18s40d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s37;s38;s38;s39;s40;s47;/rC:7.0241,-8.0135,0;4.5273,-10.6302,0;6.0186,-8.0118,0;5.5321,-10.6246,0;-2.5946,-3.5166,0;-.8596,-3.5141,0;7.5305,-8.8824,0;-2.596,-2.5114,0;-.861,-2.5089,0;4.022,-9.7607,0;0,1.0057,0;6.0297,-9.7571,0;5.5244,-8.8876,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;7.0313,-9.7495,0;4.5216,-8.8856,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;-.8554,-7.5116,0;7.4169,-12.1294,0;8.913,-11.2568,0;-2.5974,-.5037,0;-.8653,-.5012,0;1.1432,-6.5088,0;.1432,-6.5102,0;2.1432,-6.5074,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8582,-5.5116,0;3.1432,-6.5059,0;7.913,-11.2612,0;-1.7306,-1.0025,0;-2.5902,-5.5141,0;-1.7207,-8.0129,0;4.5098,-6.87,0;2.7791,-7.8725,0;.0114,-8.0104,0;3.6445,-7.3713,0;7.2736,-7.5802,0;4.2791,-11.0643,0;5.7668,-7.5798,0;5.7839,-11.0565,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;8.0305,-8.8811,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;3.522,-9.7626,0;-.4337,1.2544,0;6.9827,-11.8813,0;7.851,-12.3775,0;7.1688,-12.5635,0;8.9152,-11.7568,0;8.9108,-10.7568,0;9.413,-11.2546,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.1439,-7.0088,0;1.1425,-6.0088,0;.1439,-7.0102,0;.1425,-6.0102,0;2.1439,-7.0074,0;2.1425,-6.0074,0;-1.3568,-6.5123,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;3.3926,-6.0726,0;.0121,-8.5104,0;

Duplicates ChEBI192444

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.sdf

Formula	C₃₂H₃₆N₁₀O₅S
MW	672.76
InChIKey	SJVMDYMKTVEZEE-ATJBMSBKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.94
logP	5.4065
PSA	231.03
MR	183.757
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.9005
PM7_Total_Energy_ev	-7930.17365
PM7_Electronic_Energy_ev	-89725.36799
PM7_Dipole_Debye	11.71622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-1.773
PM7_COSMO_Area_square_ang	563.63
PM7_COSMO_Volue_cubic_ang	797.39
PM7_Electron_Affinity_ev	1.773
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	6.4
PM7_Global_Hardness_ev	3.2
PM7_Global_Softness_ev	0.3125
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.8
PM7_Electrophilicity_ev	3.86417640625
OPENEYE_Name	(2~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]pentanoic acid
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCC(C(=O)O)NC(=O)c3ccc(cc3)N(C)Cc4cnc5c(n4)c(nc(n5)N)N)c(c1)N(C)C
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C32H36N10O5S/c1-41(2)25-10-4-8-23-22(25)7-5-11-26(23)48(46,47)36-16-6-9-24(31(44)45)38-30(43)19-12-14-21(15-13-19)42(3)18-20-17-35-29-27(37-20)28(33)39-32(34)40-29/h4-5,7-8,10-15,17,24,36H,6,9,16,18H2,1-3H3,(H,38,43)(H,44,45)(H4,33,34,35,39,40)/f/h38,44H,33-34H2
InChI_3D	1S/C32H36N10O5S/c1-41(2)25-10-4-8-23-22(25)7-5-11-26(23)48(46,47)36-16-6-9-24(31(44)45)38-30(43)19-12-14-21(15-13-19)42(3)18-20-17-35-29-27(37-20)28(33)39-32(34)40-29/h4-5,7-8,10-15,17,24,36H,6,9,16,18H2,1-3H3,(H,38,43)(H,44,45)(H4,33,34,35,39,40)/t24-/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,29,4,3,30,7,10,5,6,8,9,31,11,28,14,19,16,12,13,32,17,18,15,21,20,23,24,22,37,38,33,40,34,39,36,35,41,42,43,44,47,45,46,48/E:(1,2)(12,13)(14,15)(44,45)(46,47)/F:25,26,27,1,2,29,4,3,30,7,10,5,6,8,9,31,11,28,14,19,16,12,13,32,17,18,15,21,20,23,24,22,37,38,33,40,34,39,36,35,41,42,43,47,44,45,46,48/E:(1,2)(12,13)(14,15)(46,47)/CRV:48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s4;s3d12;s5d6;;s8d9;d7s12;d10s13;d11;s15;s15;;s14;;;;;s19;;s29;s29;s24s30;s11d20;d15s19;s20d22;d21s22;s21;s22;s23s32;s31;s17s25s26;s16s27s28;d23;d24;;;s24;s18s40d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s37;s38;s38;s39;s40;s47;/rC:7.0241,-8.0135,0;4.5273,-10.6302,0;6.0186,-8.0118,0;5.5321,-10.6246,0;-2.5946,-3.5166,0;-.8596,-3.5141,0;7.5305,-8.8824,0;-2.596,-2.5114,0;-.861,-2.5089,0;4.022,-9.7607,0;0,1.0057,0;6.0297,-9.7571,0;5.5244,-8.8876,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;7.0313,-9.7495,0;4.5216,-8.8856,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;-.8554,-7.5116,0;7.4169,-12.1294,0;8.913,-11.2568,0;-2.5974,-.5037,0;-.8653,-.5012,0;1.1432,-6.5088,0;.1432,-6.5102,0;2.1432,-6.5074,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8582,-5.5116,0;3.1432,-6.5059,0;7.913,-11.2612,0;-1.7306,-1.0025,0;-2.5902,-5.5141,0;-1.7207,-8.0129,0;4.5098,-6.87,0;2.7791,-7.8725,0;.0114,-8.0104,0;3.6445,-7.3713,0;7.2736,-7.5802,0;4.2791,-11.0643,0;5.7668,-7.5798,0;5.7839,-11.0565,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;8.0305,-8.8811,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;3.522,-9.7626,0;-.4337,1.2544,0;6.9827,-11.8813,0;7.851,-12.3775,0;7.1688,-12.5635,0;8.9152,-11.7568,0;8.9108,-10.7568,0;9.413,-11.2546,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.1439,-7.0088,0;1.1425,-6.0088,0;.1439,-7.0102,0;.1425,-6.0102,0;2.1439,-7.0074,0;2.1425,-6.0074,0;-1.3568,-6.5123,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;3.3926,-6.0726,0;.0121,-8.5104,0;
Duplicates	ChEBI192444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192444.sdf