CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI80_p7 (100)

Formula C₂₁H₂₆NO₄

MW 356.44

InChIKey QEOWCPFWLCIQSL-DUNVWJFLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6995

PSA 41.36

MR 104.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.56111

PM7_Total_Energy_ev -4289.84642

PM7_Electronic_Energy_ev -36278.39345

PM7_Dipole_Debye 9.01544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -3.504

PM7_COSMO_Area_square_ang 369.37

PM7_COSMO_Volue_cubic_ang 432.4

PM7_Electron_Affinity_ev 3.504

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -7.677

PM7_Electronigativity_ev 7.677

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 7.0616258087706685

OPENEYE_Name (1~{S},9~{S})-4,5,12,13-tetramethoxy-17-methyl-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4,6,10,12,14-hexaene

SMILES c1c2c(cc(c1OC)OC)C3Cc4cc(c(cc4C(C2)[NH+]3C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@@H]1[N@@H+]([C@H]2Cc2c1cc(c(c2)OC)OC)C

InChI 1/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1/fC21H26NO4/h22H/q+1

InChI_3D 1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,13,14,1,2,3,4,5,6,7,8,16,15,9,10,11,12,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;s7s14;s8s13;;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.5179,.8914,0;5.6268,.8787,0;1.5496,-.8954,0;4.5867,2.6493,0;1.5438,.8915,0;4.6057,.871,0;2.0598,-.0019,0;4.0856,1.7563,0;;6.1356,1.7696,0;.5159,-.8934,0;5.6156,2.655,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0853,.0033,0;3.0749,1.7695,0;4.9248,2.0017,0;-1.5011,-.864,0;7.6408,.9127,0;.5143,-2.6255,0;7.11,3.5307,0;3.5826,.8787,0;-1,.0013,0;7.1356,1.7756,0;.0151,-1.759,0;6.11,3.5242,0;.2685,1.3247,0;5.8794,.4472,0;1.8002,-1.3281,0;4.3329,3.0801,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0834,-.4967,0;3.0782,2.2695,0;4.6039,2.3852,0;5.2456,1.6182,0;5.3082,2.3226,0;-1.0685,-1.1146,0;-1.9338,-.6135,0;-1.7517,-1.2967,0;8.0723,1.1653,0;7.2093,.66,0;7.8934,.4812,0;.0811,-2.875,0;.9475,-2.3759,0;.7639,-3.0587,0;7.1132,3.0307,0;7.1067,4.0307,0;7.61,3.534,0;3.9665,.5584,0;

Duplicates ChEBI80_p7;ChEBI76922_s0;ChEBI77059_p7;ChEBI77060_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.sdf

Formula	C₂₁H₂₆NO₄
MW	356.44
InChIKey	QEOWCPFWLCIQSL-DUNVWJFLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6995
PSA	41.36
MR	104.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.56111
PM7_Total_Energy_ev	-4289.84642
PM7_Electronic_Energy_ev	-36278.39345
PM7_Dipole_Debye	9.01544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-3.504
PM7_COSMO_Area_square_ang	369.37
PM7_COSMO_Volue_cubic_ang	432.4
PM7_Electron_Affinity_ev	3.504
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-7.677
PM7_Electronigativity_ev	7.677
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	7.0616258087706685
OPENEYE_Name	(1~{S},9~{S})-4,5,12,13-tetramethoxy-17-methyl-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4,6,10,12,14-hexaene
SMILES	c1c2c(cc(c1OC)OC)C3Cc4cc(c(cc4C(C2)[NH+]3C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@@H]1[N@@H+]([C@H]2Cc2c1cc(c(c2)OC)OC)C
InChI	1/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1/fC21H26NO4/h22H/q+1
InChI_3D	1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,13,14,1,2,3,4,5,6,7,8,16,15,9,10,11,12,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;s7s14;s8s13;;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.5179,.8914,0;5.6268,.8787,0;1.5496,-.8954,0;4.5867,2.6493,0;1.5438,.8915,0;4.6057,.871,0;2.0598,-.0019,0;4.0856,1.7563,0;;6.1356,1.7696,0;.5159,-.8934,0;5.6156,2.655,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0853,.0033,0;3.0749,1.7695,0;4.9248,2.0017,0;-1.5011,-.864,0;7.6408,.9127,0;.5143,-2.6255,0;7.11,3.5307,0;3.5826,.8787,0;-1,.0013,0;7.1356,1.7756,0;.0151,-1.759,0;6.11,3.5242,0;.2685,1.3247,0;5.8794,.4472,0;1.8002,-1.3281,0;4.3329,3.0801,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0834,-.4967,0;3.0782,2.2695,0;4.6039,2.3852,0;5.2456,1.6182,0;5.3082,2.3226,0;-1.0685,-1.1146,0;-1.9338,-.6135,0;-1.7517,-1.2967,0;8.0723,1.1653,0;7.2093,.66,0;7.8934,.4812,0;.0811,-2.875,0;.9475,-2.3759,0;.7639,-3.0587,0;7.1132,3.0307,0;7.1067,4.0307,0;7.61,3.534,0;3.9665,.5584,0;
Duplicates	ChEBI80_p7;ChEBI76922_s0;ChEBI77059_p7;ChEBI77060_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI80_p7.sdf