CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189098_t0 (103348)

Formula C₁₀H₁₉N₇O₄

MW 301.3

InChIKey CPTBVFLFUGRJGR-ZANLUBSVNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.4

logP -1.5294

PSA 184.15

MR 86.6529

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.2657

PM7_Total_Energy_ev -3953.68894

PM7_Electronic_Energy_ev -29426.42452

PM7_Dipole_Debye 13.08849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.283

PM7_LUMO_Energy_ev -7.542

PM7_COSMO_Area_square_ang 292.87

PM7_COSMO_Volue_cubic_ang 326.75

PM7_Electron_Affinity_ev 7.542

PM7_Ionization_Energy_ev 15.283

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -11.4125

PM7_Electronigativity_ev 11.4125

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 16.825365747319466

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{R},10~{a}~{S})-2-azaniumylidene-4-(carbamoyloxymethyl)-9,10-dihydroxy-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-6-ylidene]ammonium

SMILES C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(C(C3)O)O)COC(=O)N

Canonical_SMILES [NH2]=C1N[C@@H]2[C@@]3(N1)[C@@H](O)[C@H](CN3C(=[NH2])N[C@H]2COC(=O)N)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+2/fC10H19N7O4/h14-16H,11-13H2/q+2

InChI_3D 1S/C10H19N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,14-16,18-19H,1-2,11-12H2,(H2,13,20)/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:40cCCCCCCCCCCNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s5s7;s8;s1s5;s2s8;s1s9;s2s4s9;s3;d1;d2;d3;s6;s7;s3s10;s4;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;/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;2.0997,2.0631,0;0,-.5,0;-.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;

Duplicates ChEBI189098_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.sdf

Formula	C₁₀H₁₉N₇O₄
MW	301.3
InChIKey	CPTBVFLFUGRJGR-ZANLUBSVNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.4
logP	-1.5294
PSA	184.15
MR	86.6529
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.2657
PM7_Total_Energy_ev	-3953.68894
PM7_Electronic_Energy_ev	-29426.42452
PM7_Dipole_Debye	13.08849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.283
PM7_LUMO_Energy_ev	-7.542
PM7_COSMO_Area_square_ang	292.87
PM7_COSMO_Volue_cubic_ang	326.75
PM7_Electron_Affinity_ev	7.542
PM7_Ionization_Energy_ev	15.283
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-11.4125
PM7_Electronigativity_ev	11.4125
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	16.825365747319466
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{R},10~{a}~{S})-2-azaniumylidene-4-(carbamoyloxymethyl)-9,10-dihydroxy-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(C(C3)O)O)COC(=O)N
Canonical_SMILES	[NH2]=C1N[C@@H]2[C@@]3(N1)[C@@H](O)[C@H](CN3C(=[NH2])N[C@H]2COC(=O)N)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+2/fC10H19N7O4/h14-16H,11-13H2/q+2
InChI_3D	1S/C10H19N7O4/c11-7-15-5-3(2-21-9(13)20)14-8(12)17-1-4(18)6(19)10(5,17)16-7/h3-6,14-16,18-19H,1-2,11-12H2,(H2,13,20)/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:40cCCCCCCCCCCNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s5s7;s8;s1s5;s2s8;s1s9;s2s4s9;s3;d1;d2;d3;s6;s7;s3s10;s4;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;/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;2.0997,2.0631,0;0,-.5,0;-.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;
Duplicates	ChEBI189098_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189098_t0.sdf