CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192858_s0_t0 (2535304)

Formula C₂₆H₃₇NO₉

MW 507.58

InChIKey QTYOYAMVNXVZNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 4.6829

PSA 125.27

MR 135.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.34541

PM7_Total_Energy_ev -6531.40696

PM7_Electronic_Energy_ev -67606.86976

PM7_Dipole_Debye 7.04431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 468.15

PM7_COSMO_Volue_cubic_ang 620.77

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.7234400214999366

OPENEYE_Name 3-[[(9~{S},10~{S},14~{S})-4,5,14,15,16-pentamethoxy-9,10-dimethyl-6-nitro-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,15-pentaenyl]oxy]propan-1-ol

SMILES c12c(c(c(c(c1OCCCO)OC)OC)[N+](=O)[O-])CC(C(CC3=C2C(=C(C(C3)OC)OC)OC)C)C

Canonical_SMILES OCCCOc1c2C3=C(C[C@@H]([C@H](Cc2c(c(c1OC)OC)[N](=O)O)C)C)C[C@@H](C(=C3OC)OC)OC

InChI 1/C26H37NO9/c1-14-11-16-13-18(31-3)22(32-4)23(33-5)19(16)20-17(12-15(14)2)21(27(29)30)25(34-6)26(35-7)24(20)36-10-8-9-28/h14-15,18,28H,8-13H2,1-7H3

InChI_3D 1S/C26H38NO9/c1-14-11-16-13-18(31-3)22(32-4)23(33-5)19(16)20-17(12-15(14)2)21(27(29)30)25(34-6)26(35-7)24(20)36-10-8-9-28/h14-15,18,28H,8-13H2,1-7H3,(H,29,30)/t14-,15-,18-/m0/s1

AuxInfo 1/0/N:18,17,23,22,21,19,20,24,25,26,13,11,12,16,15,9,2,14,7,1,3,10,8,4,5,6,27,30,28,29,36,35,34,31,32,33/E:(29,30)/CRV:27.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s1;s7;d7;d8;s2;s9;s9;s10s12;s11;s13s15;s15;s16;;;;;;;s24;s24;s3;s27;d27;s25;s5s19;s6s20;s4s26;s8s21;s10s22;s14s23;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-.2588,.9659,0;.6072,1.4659,0;-1.1248,1.4659,0;.6072,2.4659,0;-1.4659,-1.1248,0;-1.1248,2.4659,0;-2.0908,1.2071,0;-.2588,2.9659,0;-2.332,-.6248,0;-2.5908,.3411,0;-2.7849,-2.3152,0;-4.1063,-.5339,0;1,-3.4641,0;3.75,-1.7321,0;2.1228,-.4091,0;1.4732,3.9659,0;-1.5444,4.498,0;3.875,1.5155,0;4.875,1.5155,0;2.875,1.5155,0;-.875,-3.2476,0;-1.875,-3.2476,0;-.375,-4.1136,0;5.875,1.5155,0;1.5,-2.5981,0;3.25,-.866,0;1.875,1.5155,0;2.1228,.5909,0;1.4732,2.9659,0;-.9016,3.732,0;-1.2159,-1.5579,0;-1.8195,-1.4784,0;-1.6172,2.3791,0;-1.2959,2.9358,0;-2.5737,1.3365,0;-2.0908,1.7071,0;.0626,3.3489,0;-2.832,-.6248,0;-2.9443,.6946,0;-2.3019,-2.4446,0;-3.2678,-2.1858,0;-2.9143,-2.7982,0;-3.8563,-.9669,0;-4.3563,-.1009,0;-4.5393,-.7839,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;1.6228,-.4091,0;2.1228,-.9091,0;2.6228,-.4091,0;.9732,3.9659,0;1.9732,3.9659,0;1.4732,4.4659,0;-1.1614,4.8194,0;-1.9274,4.1766,0;-1.8658,4.881,0;3.875,2.0155,0;3.875,1.0155,0;4.875,1.0155,0;4.875,2.0155,0;2.875,2.0155,0;2.875,1.0155,0;6.125,1.0825,0;

Duplicates CHEMBL5192858_s0_t0;CHEMBL5192858_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.sdf

Formula	C₂₆H₃₇NO₉
MW	507.58
InChIKey	QTYOYAMVNXVZNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	4.6829
PSA	125.27
MR	135.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.34541
PM7_Total_Energy_ev	-6531.40696
PM7_Electronic_Energy_ev	-67606.86976
PM7_Dipole_Debye	7.04431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	468.15
PM7_COSMO_Volue_cubic_ang	620.77
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.7234400214999366
OPENEYE_Name	3-[[(9~{S},10~{S},14~{S})-4,5,14,15,16-pentamethoxy-9,10-dimethyl-6-nitro-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,15-pentaenyl]oxy]propan-1-ol
SMILES	c12c(c(c(c(c1OCCCO)OC)OC)[N+](=O)[O-])CC(C(CC3=C2C(=C(C(C3)OC)OC)OC)C)C
Canonical_SMILES	OCCCOc1c2C3=C(C[C@@H]([C@H](Cc2c(c(c1OC)OC)[N](=O)O)C)C)C[C@@H](C(=C3OC)OC)OC
InChI	1/C26H37NO9/c1-14-11-16-13-18(31-3)22(32-4)23(33-5)19(16)20-17(12-15(14)2)21(27(29)30)25(34-6)26(35-7)24(20)36-10-8-9-28/h14-15,18,28H,8-13H2,1-7H3
InChI_3D	1S/C26H38NO9/c1-14-11-16-13-18(31-3)22(32-4)23(33-5)19(16)20-17(12-15(14)2)21(27(29)30)25(34-6)26(35-7)24(20)36-10-8-9-28/h14-15,18,28H,8-13H2,1-7H3,(H,29,30)/t14-,15-,18-/m0/s1
AuxInfo	1/0/N:18,17,23,22,21,19,20,24,25,26,13,11,12,16,15,9,2,14,7,1,3,10,8,4,5,6,27,30,28,29,36,35,34,31,32,33/E:(29,30)/CRV:27.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s1;s7;d7;d8;s2;s9;s9;s10s12;s11;s13s15;s15;s16;;;;;;;s24;s24;s3;s27;d27;s25;s5s19;s6s20;s4s26;s8s21;s10s22;s14s23;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-.2588,.9659,0;.6072,1.4659,0;-1.1248,1.4659,0;.6072,2.4659,0;-1.4659,-1.1248,0;-1.1248,2.4659,0;-2.0908,1.2071,0;-.2588,2.9659,0;-2.332,-.6248,0;-2.5908,.3411,0;-2.7849,-2.3152,0;-4.1063,-.5339,0;1,-3.4641,0;3.75,-1.7321,0;2.1228,-.4091,0;1.4732,3.9659,0;-1.5444,4.498,0;3.875,1.5155,0;4.875,1.5155,0;2.875,1.5155,0;-.875,-3.2476,0;-1.875,-3.2476,0;-.375,-4.1136,0;5.875,1.5155,0;1.5,-2.5981,0;3.25,-.866,0;1.875,1.5155,0;2.1228,.5909,0;1.4732,2.9659,0;-.9016,3.732,0;-1.2159,-1.5579,0;-1.8195,-1.4784,0;-1.6172,2.3791,0;-1.2959,2.9358,0;-2.5737,1.3365,0;-2.0908,1.7071,0;.0626,3.3489,0;-2.832,-.6248,0;-2.9443,.6946,0;-2.3019,-2.4446,0;-3.2678,-2.1858,0;-2.9143,-2.7982,0;-3.8563,-.9669,0;-4.3563,-.1009,0;-4.5393,-.7839,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;1.6228,-.4091,0;2.1228,-.9091,0;2.6228,-.4091,0;.9732,3.9659,0;1.9732,3.9659,0;1.4732,4.4659,0;-1.1614,4.8194,0;-1.9274,4.1766,0;-1.8658,4.881,0;3.875,2.0155,0;3.875,1.0155,0;4.875,1.0155,0;4.875,2.0155,0;2.875,2.0155,0;2.875,1.0155,0;6.125,1.0825,0;
Duplicates	CHEMBL5192858_s0_t0;CHEMBL5192858_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192858_s0_t0.sdf