CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16299_p0_t1 (5537)

Formula C₁₁H₁₄N₄O₅

MW 282.26

InChIKey WOMNEBIQURJKEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -2.3318

PSA 128.04

MR 72.4481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.14287

PM7_Total_Energy_ev -3758.38932

PM7_Electronic_Energy_ev -25646.71839

PM7_Dipole_Debye 3.85574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.961

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 270.03

PM7_COSMO_Volue_cubic_ang 304

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 7.961

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 3.5638618596271345

OPENEYE_Name (3~{R})-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydroimidazo[4,5-d][1,3]diazepin-8-one

SMILES c1c(=O)c2c(ncn1)N(CN2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1ncncc2=O

InChI 1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3,6,8-9,11,14,16,18-19H,2,4H2

InChI_3D 1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3,6,8-9,11,14,16,18-19H,2,4H2/t6-,8-,9-,11-/m1/s1

AuxInfo 1/0/N:1,11,2,6,5,9,3,7,8,4,10,12,13,14,15,20,16,18,19,17/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;;d3;s1s3;;;s7;s7;s8;s9;d1s2;d2s4;s3s6;s4s6s10;d5;s9s10;s7;s8;s11;s1;s2;s6;s6;s7;s8;s9;s10;s11;s11;s14;s18;s19;s20;/rC:.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;3.7428,.0008,0;3.2765,-3.3714,0;3.9495,-2.6297,0;2.3657,-2.9587,0;3.4543,-1.7592,0;.6548,-2.5905,0;;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;1.6331,2.1098,0;2.4707,-1.9638,0;4.6873,-4.4068,0;5.371,-1.609,0;-.3228,-2.3801,0;.1186,1.2982,0;.1231,-1.2959,0;4.116,.3335,0;4.1127,-.3356,0;3.024,-3.8029,0;4.2823,-3.0029,0;2.209,-3.4335,0;3.9122,-1.5584,0;.5496,-3.0793,0;.76,-2.1017,0;3.315,1.2887,0;4.6326,-4.9038,0;5.8266,-1.8149,0;-.6583,-2.7509,0;

Duplicates ChEBI16299_p0_t1;ChEBI16299_p7_t1;ChEBI76278_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.sdf

Formula	C₁₁H₁₄N₄O₅
MW	282.26
InChIKey	WOMNEBIQURJKEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-2.3318
PSA	128.04
MR	72.4481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.14287
PM7_Total_Energy_ev	-3758.38932
PM7_Electronic_Energy_ev	-25646.71839
PM7_Dipole_Debye	3.85574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.961
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	270.03
PM7_COSMO_Volue_cubic_ang	304
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	7.961
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	3.5638618596271345
OPENEYE_Name	(3~{R})-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydroimidazo[4,5-d][1,3]diazepin-8-one
SMILES	c1c(=O)c2c(ncn1)N(CN2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1ncncc2=O
InChI	1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3,6,8-9,11,14,16,18-19H,2,4H2
InChI_3D	1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3,6,8-9,11,14,16,18-19H,2,4H2/t6-,8-,9-,11-/m1/s1
AuxInfo	1/0/N:1,11,2,6,5,9,3,7,8,4,10,12,13,14,15,20,16,18,19,17/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;;d3;s1s3;;;s7;s7;s8;s9;d1s2;d2s4;s3s6;s4s6s10;d5;s9s10;s7;s8;s11;s1;s2;s6;s6;s7;s8;s9;s10;s11;s11;s14;s18;s19;s20;/rC:.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;3.7428,.0008,0;3.2765,-3.3714,0;3.9495,-2.6297,0;2.3657,-2.9587,0;3.4543,-1.7592,0;.6548,-2.5905,0;;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;1.6331,2.1098,0;2.4707,-1.9638,0;4.6873,-4.4068,0;5.371,-1.609,0;-.3228,-2.3801,0;.1186,1.2982,0;.1231,-1.2959,0;4.116,.3335,0;4.1127,-.3356,0;3.024,-3.8029,0;4.2823,-3.0029,0;2.209,-3.4335,0;3.9122,-1.5584,0;.5496,-3.0793,0;.76,-2.1017,0;3.315,1.2887,0;4.6326,-4.9038,0;5.8266,-1.8149,0;-.6583,-2.7509,0;
Duplicates	ChEBI16299_p0_t1;ChEBI16299_p7_t1;ChEBI76278_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p0_t1.sdf