CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182879_t0 (97810)

Formula C₂₁H₂₄N₂O₄

MW 368.43

InChIKey XZNRPOKZBBDTJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.8337

PSA 59

MR 107.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.33073

PM7_Total_Energy_ev -4453.43689

PM7_Electronic_Energy_ev -40373.72797

PM7_Dipole_Debye 3.04902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 337.65

PM7_COSMO_Volue_cubic_ang 420.37

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.2465

PM7_Electronigativity_ev 4.2465

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.192433100303951

OPENEYE_Name (1~{R},5~{R},8~{S},16~{S},17~{S})-11,12-dimethoxy-5-oxido-15-aza-5-azoniahexacyclo[13.4.2.0^{1,16}.0^{5,16}.0^{8,17}.0^{9,14}]henicosa-2,9,11,13-tetraen-21-one

SMILES c1c2c(cc(c1OC)OC)N3C(=O)CC45C36C(C2CC[N+]6(CC=C4)[O-])CC5

Canonical_SMILES COc1cc2c(cc1OC)[C@H]1CC[N@@+]3([C@@]45N2C(=O)C[C@@]5(C=CC3)CC[C@@H]14)O

InChI 1/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,6,10-11,13,15H,4-5,7-9,12H2,1-2H3

InChI_3D 1S/C21H25N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,6,10-11,13,15,25H,4-5,7-9,12H2,1-2H3/q+1/t13-,15+,20-,21+,23+/m1/s1

AuxInfo 1/0/N:20,21,7,12,14,8,13,10,15,1,2,11,16,3,17,4,5,6,9,18,19,22,23,25,24,26,27/CRV:23+1,25-1/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7;s9;;s12;;s14;s3s14;s12s16;s8s11s13;s17s18;;;s4s9s19;s10s15s19;s23;d9;s5s20;s6s21;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-3.4563,-3.0139,0;-2.7872,-3.757,0;-.191,-3.5491,0;-3.1473,-2.0628,0;-1,-4.1369,0;-2.1622,.1404,0;-2.9712,-.4474,0;-1.3737,-.1872,0;-2.1168,-.8563,0;-.375,-.2395,0;-1.3532,-.4474,0;-1.809,-3.5491,0;-1.6622,-1.3985,0;2.5,.866,0;3,-1.7321,0;-.5,-2.5981,0;-2.1691,-1.8549,0;-1.5,-2.5981,0;.7601,-3.8582,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.9454,-3.1179,0;-2.9417,-4.2326,0;-3.6424,-1.9933,0;-3.1647,-1.5631,0;-.6654,-4.5085,0;-1.3346,-4.5085,0;-2.4968,.5119,0;-1.8276,.5119,0;-3.428,-.6508,0;-3.2212,-.0144,0;-1.793,.0851,0;-1.2191,.2884,0;-2.6059,-.9603,0;-2.3438,-.4108,0;-.1598,.2118,0;-1.0186,-.819,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;

Duplicates ChEBI182879_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.sdf

Formula	C₂₁H₂₄N₂O₄
MW	368.43
InChIKey	XZNRPOKZBBDTJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.8337
PSA	59
MR	107.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.33073
PM7_Total_Energy_ev	-4453.43689
PM7_Electronic_Energy_ev	-40373.72797
PM7_Dipole_Debye	3.04902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	337.65
PM7_COSMO_Volue_cubic_ang	420.37
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.2465
PM7_Electronigativity_ev	4.2465
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.192433100303951
OPENEYE_Name	(1~{R},5~{R},8~{S},16~{S},17~{S})-11,12-dimethoxy-5-oxido-15-aza-5-azoniahexacyclo[13.4.2.0^{1,16}.0^{5,16}.0^{8,17}.0^{9,14}]henicosa-2,9,11,13-tetraen-21-one
SMILES	c1c2c(cc(c1OC)OC)N3C(=O)CC45C36C(C2CC[N+]6(CC=C4)[O-])CC5
Canonical_SMILES	COc1cc2c(cc1OC)[C@H]1CC[N@@+]3([C@@]45N2C(=O)C[C@@]5(C=CC3)CC[C@@H]14)O
InChI	1/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,6,10-11,13,15H,4-5,7-9,12H2,1-2H3
InChI_3D	1S/C21H25N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,6,10-11,13,15,25H,4-5,7-9,12H2,1-2H3/q+1/t13-,15+,20-,21+,23+/m1/s1
AuxInfo	1/0/N:20,21,7,12,14,8,13,10,15,1,2,11,16,3,17,4,5,6,9,18,19,22,23,25,24,26,27/CRV:23+1,25-1/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7;s9;;s12;;s14;s3s14;s12s16;s8s11s13;s17s18;;;s4s9s19;s10s15s19;s23;d9;s5s20;s6s21;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-3.4563,-3.0139,0;-2.7872,-3.757,0;-.191,-3.5491,0;-3.1473,-2.0628,0;-1,-4.1369,0;-2.1622,.1404,0;-2.9712,-.4474,0;-1.3737,-.1872,0;-2.1168,-.8563,0;-.375,-.2395,0;-1.3532,-.4474,0;-1.809,-3.5491,0;-1.6622,-1.3985,0;2.5,.866,0;3,-1.7321,0;-.5,-2.5981,0;-2.1691,-1.8549,0;-1.5,-2.5981,0;.7601,-3.8582,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.9454,-3.1179,0;-2.9417,-4.2326,0;-3.6424,-1.9933,0;-3.1647,-1.5631,0;-.6654,-4.5085,0;-1.3346,-4.5085,0;-2.4968,.5119,0;-1.8276,.5119,0;-3.428,-.6508,0;-3.2212,-.0144,0;-1.793,.0851,0;-1.2191,.2884,0;-2.6059,-.9603,0;-2.3438,-.4108,0;-.1598,.2118,0;-1.0186,-.819,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;
Duplicates	ChEBI182879_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t0.sdf