CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189098_t1 (103349)

Formula C₁₀H₁₈N₇O₄

MW 300.3

InChIKey CPTBVFLFUGRJGR-GBKULWCCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.1

logP -2.7482

PSA 196.3

MR 84.5122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.48679

PM7_Total_Energy_ev -3949.14211

PM7_Electronic_Energy_ev -29094.97514

PM7_Dipole_Debye 8.96418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.614

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 289.47

PM7_COSMO_Volue_cubic_ang 322.43

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 12.614

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -8.2675

PM7_Electronigativity_ev 8.2675

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 7.862827131024963

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{R},10~{a}~{S})-2,6-diamino-9,10-dihydroxy-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate

SMILES C1(=NC2C([NH+]=C(N3C2(N1)C(C(C3)O)O)N)COC(=O)N)N

Canonical_SMILES NC(=O)OC[C@@H]1[NH]=C(N)N2[C@@]3([C@H]1N=C(N3)N)[C@@H](O)[C@H](C2)O

InChI 1/C10H17N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,18-19H,1-2H2,(H2,12,14)(H2,13,20)(H3,11,15,16)/p+1/fC10H18N7O4/h14,16H,11-13H2/q+1

InChI_3D 1S/C10H18N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,14,18-19H,1-2,12H2,(H2,13,20)(H3,11,15,16)/t3-,4-,5-,6-,10-/m0/s1

AuxInfo 1/1/N:4,10,8,6,5,7,1,2,3,9,16,17,15,12,11,13,14,19,20,18,21/F:m/rA:39cCCCCCCCCCCNN+NNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s5s7;s8;d1s5;d2s8;s1s9;s2s4s9;s3;s1;s2;d3;s6;s7;s3s10;s4;s4;s5;s6;s7;s8;s10;s10;s13;s15;s15;s16;s16;s17;s17;s19;s20;s12;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;3.1326,-3.2012,0;1.7148,3.9498,0;-1.7328,-.0036,0;3.4344,-1.4957,0;-2.8825,3.6223,0;-.2251,4.7422,0;1.8064,-2.0871,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;.2821,3.0474,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;2.811,-3.5841,0;3.625,-3.2883,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;-2.9894,4.1107,0;.2065,4.9947,0;0,-.5,0;

Duplicates ChEBI189098_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.sdf

Formula	C₁₀H₁₈N₇O₄
MW	300.3
InChIKey	CPTBVFLFUGRJGR-GBKULWCCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.1
logP	-2.7482
PSA	196.3
MR	84.5122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.48679
PM7_Total_Energy_ev	-3949.14211
PM7_Electronic_Energy_ev	-29094.97514
PM7_Dipole_Debye	8.96418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.614
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	289.47
PM7_COSMO_Volue_cubic_ang	322.43
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	12.614
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-8.2675
PM7_Electronigativity_ev	8.2675
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	7.862827131024963
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{R},10~{a}~{S})-2,6-diamino-9,10-dihydroxy-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate
SMILES	C1(=NC2C([NH+]=C(N3C2(N1)C(C(C3)O)O)N)COC(=O)N)N
Canonical_SMILES	NC(=O)OC[C@@H]1[NH]=C(N)N2[C@@]3([C@H]1N=C(N3)N)[C@@H](O)[C@H](C2)O
InChI	1/C10H17N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,18-19H,1-2H2,(H2,12,14)(H2,13,20)(H3,11,15,16)/p+1/fC10H18N7O4/h14,16H,11-13H2/q+1
InChI_3D	1S/C10H18N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,14,18-19H,1-2,12H2,(H2,13,20)(H3,11,15,16)/t3-,4-,5-,6-,10-/m0/s1
AuxInfo	1/1/N:4,10,8,6,5,7,1,2,3,9,16,17,15,12,11,13,14,19,20,18,21/F:m/rA:39cCCCCCCCCCCNN+NNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s5s7;s8;d1s5;d2s8;s1s9;s2s4s9;s3;s1;s2;d3;s6;s7;s3s10;s4;s4;s5;s6;s7;s8;s10;s10;s13;s15;s15;s16;s16;s17;s17;s19;s20;s12;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;3.1326,-3.2012,0;1.7148,3.9498,0;-1.7328,-.0036,0;3.4344,-1.4957,0;-2.8825,3.6223,0;-.2251,4.7422,0;1.8064,-2.0871,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;.2821,3.0474,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;2.811,-3.5841,0;3.625,-3.2883,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;-2.9894,4.1107,0;.2065,4.9947,0;0,-.5,0;
Duplicates	ChEBI189098_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t1.sdf