CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12353_p7 (10107)

Formula C₁₂H₁₇N₄O₃

MW 265.29

InChIKey AFNHHLILYQEHKK-PVGXSYQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -0.8117

PSA 106.44

MR 73.6987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.3635

PM7_Total_Energy_ev -3327.60385

PM7_Electronic_Energy_ev -22983.01268

PM7_Dipole_Debye 5.3254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.474

PM7_LUMO_Energy_ev -3.529

PM7_COSMO_Area_square_ang 271.83

PM7_COSMO_Volue_cubic_ang 306.59

PM7_Electron_Affinity_ev 3.529

PM7_Ionization_Energy_ev 12.474

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -8.0015

PM7_Electronigativity_ev 8.0015

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 7.157518418110676

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

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)C[NH+]3CC(C(C3)O)CO

Canonical_SMILES OC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1nc[nH]c2=O

InChI 1/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/fC12H17N4O3/h15-16H/q+1

InChI_3D 1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1

AuxInfo 1/1/N:1,11,7,8,12,5,2,9,10,3,4,6,14,13,15,16,19,18,17/F:m/rA:36cCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;;;s7;s8s9;s2;s9;s3d5;s1s4;s5s6;s7s8s11;d6;s10;s12;s1;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;s16;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;.309,-.9511,0;-.7839,-5.4812,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-3.1275,1.5671,0;2.0337,-5.759,0;-.7624,-6.804,0;1.3067,-2.4127,0;

Duplicates DB12353_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.sdf

Formula	C₁₂H₁₇N₄O₃
MW	265.29
InChIKey	AFNHHLILYQEHKK-PVGXSYQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-0.8117
PSA	106.44
MR	73.6987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.3635
PM7_Total_Energy_ev	-3327.60385
PM7_Electronic_Energy_ev	-22983.01268
PM7_Dipole_Debye	5.3254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.474
PM7_LUMO_Energy_ev	-3.529
PM7_COSMO_Area_square_ang	271.83
PM7_COSMO_Volue_cubic_ang	306.59
PM7_Electron_Affinity_ev	3.529
PM7_Ionization_Energy_ev	12.474
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-8.0015
PM7_Electronigativity_ev	8.0015
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	7.157518418110676
OPENEYE_Name	7-[[(1~{S},3~{R},4~{R})-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)C[NH+]3CC(C(C3)O)CO
Canonical_SMILES	OC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1nc[nH]c2=O
InChI	1/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/fC12H17N4O3/h15-16H/q+1
InChI_3D	1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
AuxInfo	1/1/N:1,11,7,8,12,5,2,9,10,3,4,6,14,13,15,16,19,18,17/F:m/rA:36cCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;;;s7;s8s9;s2;s9;s3d5;s1s4;s5s6;s7s8s11;d6;s10;s12;s1;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;s16;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;.309,-.9511,0;-.7839,-5.4812,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-3.1275,1.5671,0;2.0337,-5.759,0;-.7624,-6.804,0;1.3067,-2.4127,0;
Duplicates	DB12353_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p7.sdf