CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181368_s0_p7 (96944)

Formula C₂₁H₂₇N₂O₃

MW 355.46

InChIKey SJKRPUOXUNOPOP-ABQWEZNKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.7348

PSA 43.21

MR 107.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.32408

PM7_Total_Energy_ev -4189.82181

PM7_Electronic_Energy_ev -38110.47865

PM7_Dipole_Debye 12.50545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.322

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 432.73

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 11.322

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 7.673155356665776

OPENEYE_Name (1~{S},2~{R},4~{S},5~{S},7~{Z},8~{R},9~{R})-7-ethylidene-1'-methoxy-5-methyl-spiro[11-oxa-5-azoniatricyclo[6.3.1.0^{4,9}]dodecane-2,3'-indoline]-2'-one

SMILES c1ccc2c(c1)C3(C(=O)N2OC)CC4C5COC3CC5C(=CC)C[NH+]4C

Canonical_SMILES CON1c2ccccc2[C@]2(C1=O)C[C@@H]1[N@@H+](C)C/C(=CC)/[C@@H]3C[C@@H]2OC[C@@H]13

InChI 1/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/p+1/fC21H27N2O3/h22H/q+1

InChI_3D 1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/p+1/b13-4+/t14-,15+,18-,19-,21+/m0/s1

AuxInfo 1/1/N:19,20,21,9,1,2,3,4,11,12,10,13,7,14,15,5,6,16,17,8,18,23,22,24,26,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s7;;;;s7s11;s13s14;s12s15;s11;s5s8s12s17;s9;;;s6s8;s10s16s20;d8;s13s17;s21s22;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.5749,-.126,0;2.5827,-2.0685,0;5.9953,-1.0334,0;6.1506,.6917,0;4.1317,-.9307,0;2.1977,-.1141,0;2.7934,.5555,0;4.579,-.0364,0;3.7715,.7635,0;2.7733,.7037,0;3.1535,-1.1387,0;2.4781,-1.0739,0;6.9913,-1.123,0;5.582,3.3428,0;2.2044,-4.1225,0;1.6691,-2.4752,0;5.7302,1.5991,0;3.4487,-2.5685,0;2.4844,-.3955,0;1.4612,-3.4533,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.7075,-1.4422,0;6.5609,.9775,0;6.5032,.3373,0;4.6174,-1.0493,0;4.1242,-1.4307,0;1.761,-.3576,0;1.8632,.2575,0;2.2983,.6251,0;2.776,1.0552,0;4.8668,.3725,0;3.9612,1.2261,0;3.0168,.267,0;3.035,-1.6244,0;7.0361,-.625,0;6.9465,-1.621,0;7.4893,-1.1678,0;5.0838,3.3005,0;6.0802,3.3851,0;5.5397,3.841,0;1.8698,-4.494,0;2.5389,-3.7509,0;2.5759,-4.457,0;6.2135,1.7273,0;

Duplicates ChEBI181368_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.sdf

Formula	C₂₁H₂₇N₂O₃
MW	355.46
InChIKey	SJKRPUOXUNOPOP-ABQWEZNKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.7348
PSA	43.21
MR	107.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.32408
PM7_Total_Energy_ev	-4189.82181
PM7_Electronic_Energy_ev	-38110.47865
PM7_Dipole_Debye	12.50545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.322
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	432.73
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	11.322
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	7.673155356665776
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{S},7~{Z},8~{R},9~{R})-7-ethylidene-1'-methoxy-5-methyl-spiro[11-oxa-5-azoniatricyclo[6.3.1.0^{4,9}]dodecane-2,3'-indoline]-2'-one
SMILES	c1ccc2c(c1)C3(C(=O)N2OC)CC4C5COC3CC5C(=CC)C[NH+]4C
Canonical_SMILES	CON1c2ccccc2[C@]2(C1=O)C[C@@H]1[N@@H+](C)C/C(=CC)/[C@@H]3C[C@@H]2OC[C@@H]13
InChI	1/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/p+1/fC21H27N2O3/h22H/q+1
InChI_3D	1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/p+1/b13-4+/t14-,15+,18-,19-,21+/m0/s1
AuxInfo	1/1/N:19,20,21,9,1,2,3,4,11,12,10,13,7,14,15,5,6,16,17,8,18,23,22,24,26,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s7;;;;s7s11;s13s14;s12s15;s11;s5s8s12s17;s9;;;s6s8;s10s16s20;d8;s13s17;s21s22;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.5749,-.126,0;2.5827,-2.0685,0;5.9953,-1.0334,0;6.1506,.6917,0;4.1317,-.9307,0;2.1977,-.1141,0;2.7934,.5555,0;4.579,-.0364,0;3.7715,.7635,0;2.7733,.7037,0;3.1535,-1.1387,0;2.4781,-1.0739,0;6.9913,-1.123,0;5.582,3.3428,0;2.2044,-4.1225,0;1.6691,-2.4752,0;5.7302,1.5991,0;3.4487,-2.5685,0;2.4844,-.3955,0;1.4612,-3.4533,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.7075,-1.4422,0;6.5609,.9775,0;6.5032,.3373,0;4.6174,-1.0493,0;4.1242,-1.4307,0;1.761,-.3576,0;1.8632,.2575,0;2.2983,.6251,0;2.776,1.0552,0;4.8668,.3725,0;3.9612,1.2261,0;3.0168,.267,0;3.035,-1.6244,0;7.0361,-.625,0;6.9465,-1.621,0;7.4893,-1.1678,0;5.0838,3.3005,0;6.0802,3.3851,0;5.5397,3.841,0;1.8698,-4.494,0;2.5389,-3.7509,0;2.5759,-4.457,0;6.2135,1.7273,0;
Duplicates	ChEBI181368_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181368_s0_p7.sdf