CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44491_s0_p0_t0 (13381)

Formula C₁₇H₂₇N₆O₅

MW 395.44

InChIKey FOFORQYTEPGQOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.26

logP 4.3097

PSA 172.87

MR 111.009

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.391

PM7_Total_Energy_ev -5039.0122

PM7_Electronic_Energy_ev -42831.31147

PM7_Dipole_Debye 14.4242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.358

PM7_LUMO_Energy_ev 0.778

PM7_COSMO_Area_square_ang 398.19

PM7_COSMO_Volue_cubic_ang 479.19

PM7_Electron_Affinity_ev -0.778

PM7_Ionization_Energy_ev 1.358

PM7_Energy_Gap_ev 2.136

PM7_Global_Hardness_ev 1.068

PM7_Global_Softness_ev 0.9363295880149812

PM7_Chemical_Potential_ev -0.29

PM7_Electronigativity_ev 0.29

PM7_Back_Donation_Energy_ev -0.267

PM7_Electrophilicity_ev 0.039372659176029966

OPENEYE_Name ~{N}3-(2-aminoethyl)-4,6-dinitro-~{N}1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)benzene-1,3-diamine

SMILES c1c(c(cc(c1NCCN)[N+](=O)[O-])[N+](=O)[O-])NC2CC(N(C(C2)(C)C)[O-])(C)C

Canonical_SMILES NCCNc1cc(NC2CC(C)(C)N(C(C2)(C)C)O)c(cc1[N](=O)O)[N](=O)O

InChI 1/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1

InChI_3D 1S/C17H30N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20,28H,5-6,9-10,18H2,1-4H3,(H,24,25)(H,26,27)

AuxInfo 1/0/N:12,13,14,15,16,17,1,2,7,8,9,4,3,6,5,10,11,19,21,20,23,22,18,26,28,25,27,24/E:(1,2,3,4)(9,10)(16,17)(24,25)(26,27)/CRV:21.5,22.5,28-1/rA:55nCCCCCCCCCCCCCCCCCNNNNN+N+O-O-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;s7;s8;s10;s10;s11;s11;;s16;s10s11;s16;s3s9;s4s17;s5;s6;s18;s22;s23;d22;d23;s1;s2;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:-.2049,-2.4509,0;1.0802,-3.9901,0;.7807,-2.281,0;-.5496,-3.3951,0;1.4249,-3.0459,0;.0912,-4.1695,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.8146,-2.0278,0;-2.1748,-2.7963,0;0,2.0104,0;-3.4544,-1.2592,0;1.1236,-1.3417,0;-1.535,-3.5649,0;2.4097,-2.8717,0;-.2517,-5.1089,0;0,3.0104,0;3.0528,-3.6375,0;-1.2367,-5.2816,0;2.7512,-1.9319,0;.3903,-5.8755,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.4303,-1.7079,0;-3.1989,-2.3477,0;-2.5591,-3.1162,0;-1.7905,-2.4765,0;-3.2815,-.7901,0;-3.9471,-1.3441,0;1.6161,-1.2553,0;-1.7079,-4.0341,0;

Duplicates ChEBI44491_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.sdf

Formula	C₁₇H₂₇N₆O₅
MW	395.44
InChIKey	FOFORQYTEPGQOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.26
logP	4.3097
PSA	172.87
MR	111.009
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.391
PM7_Total_Energy_ev	-5039.0122
PM7_Electronic_Energy_ev	-42831.31147
PM7_Dipole_Debye	14.4242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.358
PM7_LUMO_Energy_ev	0.778
PM7_COSMO_Area_square_ang	398.19
PM7_COSMO_Volue_cubic_ang	479.19
PM7_Electron_Affinity_ev	-0.778
PM7_Ionization_Energy_ev	1.358
PM7_Energy_Gap_ev	2.136
PM7_Global_Hardness_ev	1.068
PM7_Global_Softness_ev	0.9363295880149812
PM7_Chemical_Potential_ev	-0.29
PM7_Electronigativity_ev	0.29
PM7_Back_Donation_Energy_ev	-0.267
PM7_Electrophilicity_ev	0.039372659176029966
OPENEYE_Name	~{N}3-(2-aminoethyl)-4,6-dinitro-~{N}1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)benzene-1,3-diamine
SMILES	c1c(c(cc(c1NCCN)[N+](=O)[O-])[N+](=O)[O-])NC2CC(N(C(C2)(C)C)[O-])(C)C
Canonical_SMILES	NCCNc1cc(NC2CC(C)(C)N(C(C2)(C)C)O)c(cc1[N](=O)O)[N](=O)O
InChI	1/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1
InChI_3D	1S/C17H30N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20,28H,5-6,9-10,18H2,1-4H3,(H,24,25)(H,26,27)
AuxInfo	1/0/N:12,13,14,15,16,17,1,2,7,8,9,4,3,6,5,10,11,19,21,20,23,22,18,26,28,25,27,24/E:(1,2,3,4)(9,10)(16,17)(24,25)(26,27)/CRV:21.5,22.5,28-1/rA:55nCCCCCCCCCCCCCCCCCNNNNN+N+O-O-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7s8;s7;s8;s10;s10;s11;s11;;s16;s10s11;s16;s3s9;s4s17;s5;s6;s18;s22;s23;d22;d23;s1;s2;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:-.2049,-2.4509,0;1.0802,-3.9901,0;.7807,-2.281,0;-.5496,-3.3951,0;1.4249,-3.0459,0;.0912,-4.1695,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.8146,-2.0278,0;-2.1748,-2.7963,0;0,2.0104,0;-3.4544,-1.2592,0;1.1236,-1.3417,0;-1.535,-3.5649,0;2.4097,-2.8717,0;-.2517,-5.1089,0;0,3.0104,0;3.0528,-3.6375,0;-1.2367,-5.2816,0;2.7512,-1.9319,0;.3903,-5.8755,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.4303,-1.7079,0;-3.1989,-2.3477,0;-2.5591,-3.1162,0;-1.7905,-2.4765,0;-3.2815,-.7901,0;-3.9471,-1.3441,0;1.6161,-1.2553,0;-1.7079,-4.0341,0;
Duplicates	ChEBI44491_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44491_s0_p0_t0.sdf