CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02230_p7 (2486)

Formula C₁₁H₁₆N₅O₄

MW 282.28

InChIKey KBIDJCVAURJXFG-MKUQYGCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.95

logP -1.3154

PSA 164.86

MR 74.3636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.04526

PM7_Total_Energy_ev -3672.84647

PM7_Electronic_Energy_ev -26039.00675

PM7_Dipole_Debye 5.33135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.348

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 269.13

PM7_COSMO_Volue_cubic_ang 307.22

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 12.348

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -7.915

PM7_Electronigativity_ev 7.915

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 7.066007782540041

OPENEYE_Name 2-amino-7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)c(=O)[nH]c(n2)N)C3C(C(C([NH2+]3)CO)O)O

Canonical_SMILES OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc(N)[nH]c2=O

InChI 1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/p+1/fC11H16N5O4/h14,16H,12H2/q+1

InChI_3D 1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/p+1/t4-,6+,8-,9+/m1/s1

AuxInfo 1/1/N:1,11,2,10,3,7,4,9,8,5,6,16,13,15,12,14,20,19,18,17/F:m/rA:36cCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;s7;s8;s9;s10;s3d6;s1s4;s5s6;s7s10;s6;d5;s8;s9;s11;s1;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s16;s18;s19;s20;s15;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6412,-2.6597,0;-3.5591,-.1886,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-3.1275,1.5671,0;.1412,-2.6583,0;-3.5584,-.6886,0;-3.9925,.0608,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;.5882,-3.1569,0;

Duplicates DB02230_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.sdf

Formula	C₁₁H₁₆N₅O₄
MW	282.28
InChIKey	KBIDJCVAURJXFG-MKUQYGCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.95
logP	-1.3154
PSA	164.86
MR	74.3636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.04526
PM7_Total_Energy_ev	-3672.84647
PM7_Electronic_Energy_ev	-26039.00675
PM7_Dipole_Debye	5.33135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.348
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	269.13
PM7_COSMO_Volue_cubic_ang	307.22
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	12.348
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-7.915
PM7_Electronigativity_ev	7.915
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	7.066007782540041
OPENEYE_Name	2-amino-7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]c(n2)N)C3C(C(C([NH2+]3)CO)O)O
Canonical_SMILES	OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc(N)[nH]c2=O
InChI	1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/p+1/fC11H16N5O4/h14,16H,12H2/q+1
InChI_3D	1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/p+1/t4-,6+,8-,9+/m1/s1
AuxInfo	1/1/N:1,11,2,10,3,7,4,9,8,5,6,16,13,15,12,14,20,19,18,17/F:m/rA:36cCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;s7;s8;s9;s10;s3d6;s1s4;s5s6;s7s10;s6;d5;s8;s9;s11;s1;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s16;s18;s19;s20;s15;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6412,-2.6597,0;-3.5591,-.1886,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-3.1275,1.5671,0;.1412,-2.6583,0;-3.5584,-.6886,0;-3.9925,.0608,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;.5882,-3.1569,0;
Duplicates	DB02230_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p7.sdf