CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02358_t0 (2620)

Formula C₁₇H₁₉N₇O₇

MW 433.38

InChIKey SZHRIPFGZWWRKW-XETVZGNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.64

logP 1.3254

PSA 242.62

MR 108.156

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.84064

PM7_Total_Energy_ev -5715.83378

PM7_Electronic_Energy_ev -44097.08404

PM7_Dipole_Debye 5.39114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 410.75

PM7_COSMO_Volue_cubic_ang 464.53

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 2.792934959067573

OPENEYE_Name (2~{S})-2-[[4-[(2,5-diamino-4-oxo-1~{H}-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NC(=O)Nc2c(c(=O)nc([nH]2)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1[nH]c(N)nc(=O)c1N

InChI 1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/f/h20-23,25,29H,19H2

InChI_3D 1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,27,30,26,25,28,31,29/E:(1,2)(3,4)(25,26)(29,30)/F:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,30,27,26,25,31,28,29/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s12;s15;s13s16;s9d10;s8s10;s7;s10;s6s14;s8s14;s11s17;d9;d11;d12;d13;d14;s12;s13;s1;s2;s3;s4;s15;s15;s16;s16;s17;s19;s20;s20;s21;s21;s22;s23;s24;s30;s31;/rC:-2.6126,5.5105,0;-.8776,5.5155,0;-2.6097,4.5053,0;-.8747,4.5103,0;-1.7465,6.0105,0;-1.7407,4.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7494,7.0105,0;-1.8935,10.5101,0;.1123,8.5159,0;-.8704,2.5026,0;-1.8906,9.5101,0;-1.8877,8.5101,0;-.8877,8.513,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;3.2529,1.8757,0;-1.7378,3.0001,0;-.8675,1.5026,0;-.8848,7.513,0;.8674,-1.4976,0;-2.6169,7.508,0;-1.0289,11.0126,0;.6148,7.6513,0;-.0058,3.0051,0;-2.761,11.0076,0;.6098,9.3833,0;-3.046,5.7598,0;-.4457,5.7674,0;-3.0427,4.2553,0;-.4402,4.2628,0;-1.3906,9.5115,0;-2.3906,9.5086,0;-1.8863,8.0101,0;-2.3877,8.5086,0;-.8892,9.013,0;.8674,2.0126,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.1701,2.7488,0;-1.2998,1.2513,0;-.4511,7.2642,0;-2.7624,11.5076,0;1.1098,9.3848,0;

Duplicates DB02358_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.sdf

Formula	C₁₇H₁₉N₇O₇
MW	433.38
InChIKey	SZHRIPFGZWWRKW-XETVZGNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.64
logP	1.3254
PSA	242.62
MR	108.156
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.84064
PM7_Total_Energy_ev	-5715.83378
PM7_Electronic_Energy_ev	-44097.08404
PM7_Dipole_Debye	5.39114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	410.75
PM7_COSMO_Volue_cubic_ang	464.53
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	2.792934959067573
OPENEYE_Name	(2~{S})-2-[[4-[(2,5-diamino-4-oxo-1~{H}-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NC(=O)Nc2c(c(=O)nc([nH]2)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1[nH]c(N)nc(=O)c1N
InChI	1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/f/h20-23,25,29H,19H2
InChI_3D	1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,27,30,26,25,28,31,29/E:(1,2)(3,4)(25,26)(29,30)/F:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,30,27,26,25,31,28,29/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s12;s15;s13s16;s9d10;s8s10;s7;s10;s6s14;s8s14;s11s17;d9;d11;d12;d13;d14;s12;s13;s1;s2;s3;s4;s15;s15;s16;s16;s17;s19;s20;s20;s21;s21;s22;s23;s24;s30;s31;/rC:-2.6126,5.5105,0;-.8776,5.5155,0;-2.6097,4.5053,0;-.8747,4.5103,0;-1.7465,6.0105,0;-1.7407,4.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7494,7.0105,0;-1.8935,10.5101,0;.1123,8.5159,0;-.8704,2.5026,0;-1.8906,9.5101,0;-1.8877,8.5101,0;-.8877,8.513,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;3.2529,1.8757,0;-1.7378,3.0001,0;-.8675,1.5026,0;-.8848,7.513,0;.8674,-1.4976,0;-2.6169,7.508,0;-1.0289,11.0126,0;.6148,7.6513,0;-.0058,3.0051,0;-2.761,11.0076,0;.6098,9.3833,0;-3.046,5.7598,0;-.4457,5.7674,0;-3.0427,4.2553,0;-.4402,4.2628,0;-1.3906,9.5115,0;-2.3906,9.5086,0;-1.8863,8.0101,0;-2.3877,8.5086,0;-.8892,9.013,0;.8674,2.0126,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.1701,2.7488,0;-1.2998,1.2513,0;-.4511,7.2642,0;-2.7624,11.5076,0;1.1098,9.3848,0;
Duplicates	DB02358_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t0.sdf