CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03551_s0_p7_t0 (3833)

Formula C₁₂H₂₀N₄O₃

MW 268.32

InChIKey WFVGWLHAOKEIOJ-DYUBXYJTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -1.8867

PSA 102.97

MR 84.6864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.39305

PM7_Total_Energy_ev -3357.71252

PM7_Electronic_Energy_ev -24095.50865

PM7_Dipole_Debye 7.10168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.119

PM7_LUMO_Energy_ev -8.185

PM7_COSMO_Area_square_ang 277.02

PM7_COSMO_Volue_cubic_ang 316.37

PM7_Electron_Affinity_ev 8.185

PM7_Ionization_Energy_ev 16.119

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -12.152

PM7_Electronigativity_ev 12.152

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 18.612440635240738

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

SMILES C1=C(C2C([NH2+]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO

Canonical_SMILES OC[C@H]1C[N@H+](C[C@@H]1O)CC1=C[NH2+][C@H]2[C@@H]1N=CNC2=O

InChI 1/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+2/fC12H20N4O3/h13,15-16H/q+2

InChI_3D 1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+2/t8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:1,11,5,6,12,2,3,9,10,7,8,4,14,13,15,16,19,18,17/F:m/rA:39cCCCCCCCCCCCCNN+NN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;s5;s6s9;s3;s9;d2s7;s1s8;s2s4;s5s6s11;d4;s10;s12;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;s14;s16;/rC:.592,.8148,0;-2.6938,.3126,0;;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.9578,.3113,0;-.9578,1.3184,0;-.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;-.9065,-.1861,0;-1.3915,1.0697,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;-.2033,2.0862,0;-3.1275,1.5671,0;2.0337,-5.759,0;-.7624,-6.804,0;.433,1.8794,0;1.3067,-2.4127,0;

Duplicates DB03551_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.sdf

Formula	C₁₂H₂₀N₄O₃
MW	268.32
InChIKey	WFVGWLHAOKEIOJ-DYUBXYJTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-1.8867
PSA	102.97
MR	84.6864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.39305
PM7_Total_Energy_ev	-3357.71252
PM7_Electronic_Energy_ev	-24095.50865
PM7_Dipole_Debye	7.10168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.119
PM7_LUMO_Energy_ev	-8.185
PM7_COSMO_Area_square_ang	277.02
PM7_COSMO_Volue_cubic_ang	316.37
PM7_Electron_Affinity_ev	8.185
PM7_Ionization_Energy_ev	16.119
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-12.152
PM7_Electronigativity_ev	12.152
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	18.612440635240738
OPENEYE_Name	(4~{a}~{S},7~{a}~{R})-7-[[(1~{S},3~{R},4~{R})-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4~{a},5,7~{a}-tetrahydropyrrolo[3,2-d]pyrimidin-5-ium-4-one
SMILES	C1=C(C2C([NH2+]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO
Canonical_SMILES	OC[C@H]1C[N@H+](C[C@@H]1O)CC1=C[NH2+][C@H]2[C@@H]1N=CNC2=O
InChI	1/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+2/fC12H20N4O3/h13,15-16H/q+2
InChI_3D	1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+2/t8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:1,11,5,6,12,2,3,9,10,7,8,4,14,13,15,16,19,18,17/F:m/rA:39cCCCCCCCCCCCCNN+NN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;s5;s6s9;s3;s9;d2s7;s1s8;s2s4;s5s6s11;d4;s10;s12;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;s14;s16;/rC:.592,.8148,0;-2.6938,.3126,0;;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.9578,.3113,0;-.9578,1.3184,0;-.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;-.9065,-.1861,0;-1.3915,1.0697,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;-.2033,2.0862,0;-3.1275,1.5671,0;2.0337,-5.759,0;-.7624,-6.804,0;.433,1.8794,0;1.3067,-2.4127,0;
Duplicates	DB03551_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03551_s0_p7_t0.sdf