CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15638 (5047)

Formula C₂₀H₂₂N₇O₆

MW 456.44

InChIKey MEANFMOQMXYMCT-JTJMLPOYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.59

logP 0.5204

PSA 203.1

MR 128.105

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.60311

PM7_Total_Energy_ev -5822.96204

PM7_Electronic_Energy_ev -48350.92868

PM7_Dipole_Debye 20.73351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.68

PM7_LUMO_Energy_ev -4.316

PM7_COSMO_Area_square_ang 429.06

PM7_COSMO_Volue_cubic_ang 503.34

PM7_Electron_Affinity_ev 4.316

PM7_Ionization_Energy_ev 11.68

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -7.998

PM7_Electronigativity_ev 7.998

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 8.68658392178164

OPENEYE_Name (2~{S})-2-[[4-[(6~{a}~{R})-3-amino-1-oxo-5,6,6~{a},7-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N2C=[N+]3c4c(nc([nH]c4=O)N)NCC3C2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C=[N]2[C@@H](C1)CNc1c2c(=O)[nH]c(n1)N

InChI 1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/fC20H22N7O6/h22-23,25,28,32H,21H2/q+1

InChI_3D 1S/C20H22N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1

AuxInfo 1/2/N:1,2,3,4,19,18,15,16,7,5,6,17,20,13,8,9,12,10,14,11,26,22,27,21,23,24,25,30,32,29,28,31,33/E:(1,2)(3,4)(28,29)(32,33)/F:1,2,3,4,19,18,15,16,7,5,6,17,20,13,8,9,12,10,14,11,26,22,27,21,23,24,25,32,30,29,28,33,31/E:(1,2)(3,4)/CRV:27+1,29-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;;;s15s16;s13;s18;s14s19;s9d11;s9s15;s10s11;s6s7s16;d7s8s17;s11;s12s20;d10;d12;d13;d14;s13;s14;s1;s2;s3;s4;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s23;s26;s26;s27;s32;s33;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3306,5.2021,0;4.3198,3.4643,0;2.814,2.4976,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;5.8333,6.0666,0;7.3472,10.3919,0;4.9745,8.3014,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3417,8.663,0;5.8389,7.7986,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;8.3472,10.3887,0;4.9777,9.3014,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.034,0;3.3252,4.3424,0;2.4806,2.8702,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.0394,.7556,0;6.4122,9.7788,0;7.2766,9.2761,0;5.9094,8.9144,0;6.7739,8.4116,0;6.2711,7.5472,0;2.6037,-.9989,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.8361,6.9358,0;8.5986,10.8209,0;4.5455,9.5528,0;

Duplicates ChEBI15638

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.sdf

Formula	C₂₀H₂₂N₇O₆
MW	456.44
InChIKey	MEANFMOQMXYMCT-JTJMLPOYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.59
logP	0.5204
PSA	203.1
MR	128.105
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.60311
PM7_Total_Energy_ev	-5822.96204
PM7_Electronic_Energy_ev	-48350.92868
PM7_Dipole_Debye	20.73351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.68
PM7_LUMO_Energy_ev	-4.316
PM7_COSMO_Area_square_ang	429.06
PM7_COSMO_Volue_cubic_ang	503.34
PM7_Electron_Affinity_ev	4.316
PM7_Ionization_Energy_ev	11.68
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-7.998
PM7_Electronigativity_ev	7.998
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	8.68658392178164
OPENEYE_Name	(2~{S})-2-[[4-[(6~{a}~{R})-3-amino-1-oxo-5,6,6~{a},7-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N2C=[N+]3c4c(nc([nH]c4=O)N)NCC3C2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C=[N]2[C@@H](C1)CNc1c2c(=O)[nH]c(n1)N
InChI	1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/fC20H22N7O6/h22-23,25,28,32H,21H2/q+1
InChI_3D	1S/C20H22N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1
AuxInfo	1/2/N:1,2,3,4,19,18,15,16,7,5,6,17,20,13,8,9,12,10,14,11,26,22,27,21,23,24,25,30,32,29,28,31,33/E:(1,2)(3,4)(28,29)(32,33)/F:1,2,3,4,19,18,15,16,7,5,6,17,20,13,8,9,12,10,14,11,26,22,27,21,23,24,25,32,30,29,28,33,31/E:(1,2)(3,4)/CRV:27+1,29-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;;;s15s16;s13;s18;s14s19;s9d11;s9s15;s10s11;s6s7s16;d7s8s17;s11;s12s20;d10;d12;d13;d14;s13;s14;s1;s2;s3;s4;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s23;s26;s26;s27;s32;s33;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3306,5.2021,0;4.3198,3.4643,0;2.814,2.4976,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;5.8333,6.0666,0;7.3472,10.3919,0;4.9745,8.3014,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3417,8.663,0;5.8389,7.7986,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;8.3472,10.3887,0;4.9777,9.3014,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.034,0;3.3252,4.3424,0;2.4806,2.8702,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.0394,.7556,0;6.4122,9.7788,0;7.2766,9.2761,0;5.9094,8.9144,0;6.7739,8.4116,0;6.2711,7.5472,0;2.6037,-.9989,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.8361,6.9358,0;8.5986,10.8209,0;4.5455,9.5528,0;
Duplicates	ChEBI15638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15638.sdf