CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28010 (7973)

Formula C₃₀H₃₇N₉O₁₃

MW 731.68

InChIKey UEASZQUTJQWRPJ-RKMHPXTONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 22

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -5.7

logP 0.6339

PSA 352.64

MR 184.138

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.07548

PM7_Total_Energy_ev -9701.64391

PM7_Electronic_Energy_ev -113530.2237

PM7_Dipole_Debye 13.90274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.866

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 573.54

PM7_COSMO_Volue_cubic_ang 839.88

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 7.866

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 2.7711362361570546

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{R})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)N(C=O)CC2CNc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/f/h32,34-36,38,43,47,49,51H,31H2

InChI_3D 1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/t15-,17+,18+,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,26,25,27,22,21,23,19,24,11,5,20,6,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,33,32,37,38,36,31,34,39,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:1,2,3,4,26,25,27,22,21,23,19,24,11,5,20,6,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,33,32,37,38,36,31,34,39,41,44,43,49,45,42,40,51,47,52,48,50,46/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s8d10;s7s20;s8s19;s9s10;s10;s12s28;s13s29;s14s30;s6s11s24;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s34;s35;s35;s36;s37;s38;s49;s50;s51;s52;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.9201,-2.7614,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;8.2738,-16.4157,0;1.1872,-8.0026,0;6.2782,-9.5979,0;5.5762,-14.7654,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;7.6295,-15.6508,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;6.9853,-14.886,0;1.952,-7.3584,0;5.5134,-10.2421,0;6.3411,-14.1212,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-2.5644,-1.9966,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;7.9335,-17.356,0;.2468,-7.6623,0;6.1027,-8.6134,0;4.6359,-14.4252,0;9.2583,-16.2402,0;1.3627,-8.9871,0;7.2186,-9.9381,0;5.7518,-15.7499,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-2.0903,-3.2316,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;7.2471,-15.973,0;8.012,-15.3287,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;6.6029,-15.2081,0;7.3677,-14.5639,0;2.3344,-7.0362,0;5.8355,-10.6246,0;6.7235,-13.7991,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;.8155,-6.6813,0;5.0393,-9.0071,0;5.2046,-13.4441,0;9.5804,-16.6226,0;.9803,-9.3092,0;7.601,-9.616,0;5.3693,-16.072,0;

Duplicates ChEBI28010

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.sdf

Formula	C₃₀H₃₇N₉O₁₃
MW	731.68
InChIKey	UEASZQUTJQWRPJ-RKMHPXTONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	22
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-5.7
logP	0.6339
PSA	352.64
MR	184.138
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.07548
PM7_Total_Energy_ev	-9701.64391
PM7_Electronic_Energy_ev	-113530.2237
PM7_Dipole_Debye	13.90274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.866
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	573.54
PM7_COSMO_Volue_cubic_ang	839.88
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	7.866
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	2.7711362361570546
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{R})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)N(C=O)CC2CNc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)C[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/f/h32,34-36,38,43,47,49,51H,31H2
InChI_3D	1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/t15-,17+,18+,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,26,25,27,22,21,23,19,24,11,5,20,6,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,33,32,37,38,36,31,34,39,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:1,2,3,4,26,25,27,22,21,23,19,24,11,5,20,6,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,33,32,37,38,36,31,34,39,41,44,43,49,45,42,40,51,47,52,48,50,46/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s8d10;s7s20;s8s19;s9s10;s10;s12s28;s13s29;s14s30;s6s11s24;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s34;s35;s35;s36;s37;s38;s49;s50;s51;s52;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.9201,-2.7614,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;8.2738,-16.4157,0;1.1872,-8.0026,0;6.2782,-9.5979,0;5.5762,-14.7654,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;7.6295,-15.6508,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;6.9853,-14.886,0;1.952,-7.3584,0;5.5134,-10.2421,0;6.3411,-14.1212,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-2.5644,-1.9966,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;7.9335,-17.356,0;.2468,-7.6623,0;6.1027,-8.6134,0;4.6359,-14.4252,0;9.2583,-16.2402,0;1.3627,-8.9871,0;7.2186,-9.9381,0;5.7518,-15.7499,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-2.0903,-3.2316,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;7.2471,-15.973,0;8.012,-15.3287,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;6.6029,-15.2081,0;7.3677,-14.5639,0;2.3344,-7.0362,0;5.8355,-10.6246,0;6.7235,-13.7991,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;.8155,-6.6813,0;5.0393,-9.0071,0;5.2046,-13.4441,0;9.5804,-16.6226,0;.9803,-9.3092,0;7.601,-9.616,0;5.3693,-16.072,0;
Duplicates	ChEBI28010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28010.sdf