CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15633_t0 (5043)

Formula C₁₉H₂₁N₇O₆

MW 443.42

InChIKey OZRNSSUDZOLUSN-XHVMGFBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.51

logP 0.6287

PSA 211.89

MR 121.325

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.11686

PM7_Total_Energy_ev -5692.89669

PM7_Electronic_Energy_ev -44959.25069

PM7_Dipole_Debye 9.64786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 427.86

PM7_COSMO_Volue_cubic_ang 490.58

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.755201598173516

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2=Nc3c(nc([nH]c3=O)N)NC2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N

InChI 1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/f/h22,24,26-27,31H,20H2

InChI_3D 1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,31,29,28,27,32,30/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;s10;s10;s13;s17;s14s18;s7d10;s8d11;s8s15;s9s11;s11;s6s16;s12s19;d9;d12;d13;d14;s13;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s24;s25;s26;s31;s32;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;-8.6081,4.109,0;-8.6868,-.3062,0;

Duplicates ChEBI15633_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.sdf

Formula	C₁₉H₂₁N₇O₆
MW	443.42
InChIKey	OZRNSSUDZOLUSN-XHVMGFBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.51
logP	0.6287
PSA	211.89
MR	121.325
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.11686
PM7_Total_Energy_ev	-5692.89669
PM7_Electronic_Energy_ev	-44959.25069
PM7_Dipole_Debye	9.64786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	427.86
PM7_COSMO_Volue_cubic_ang	490.58
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.755201598173516
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2=Nc3c(nc([nH]c3=O)N)NC2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N
InChI	1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/f/h22,24,26-27,31H,20H2
InChI_3D	1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,31,29,28,27,32,30/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;s10;s10;s13;s17;s14s18;s7d10;s8d11;s8s15;s9s11;s11;s6s16;s12s19;d9;d12;d13;d14;s13;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s24;s25;s26;s31;s32;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;-8.6081,4.109,0;-8.6868,-.3062,0;
Duplicates	ChEBI15633_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t0.sdf