CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4605_p7 (1834)

Formula C₂₄H₃₄N₄O₂

MW 410.56

InChIKey IHFWMWVUSYTWDE-UOFYGPLTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.0543

PSA 51.19

MR 131.114

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 418.504

PM7_Total_Energy_ev -4722.11868

PM7_Electronic_Energy_ev -45852.76361

PM7_Dipole_Debye 24.08606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.132

PM7_LUMO_Energy_ev -6.189

PM7_COSMO_Area_square_ang 414.77

PM7_COSMO_Volue_cubic_ang 506.08

PM7_Electron_Affinity_ev 6.189

PM7_Ionization_Energy_ev 13.132

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -9.6605

PM7_Electronigativity_ev 9.6605

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 13.441633335733833

OPENEYE_Name (9~{R},11~{S})-11-methyl-5-[(9~{S},11~{R})-11-methyl-6-oxo-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]tridec-2-en-3-yl]-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc2n(c(=O)c1C3=C4C5CC(CN4C(=O)CC3)C[NH+](C5)C)CC6CC2C[NH+](C6)C

Canonical_SMILES C[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)c(cc1)C1=C2[C@@H]3C[C@@H](CN2C(=O)CC1)C[N@H+](C3)C

InChI 1/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3/p+2/fC24H34N4O2/h25-26H/q+2

InChI_3D 1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3/p+2/t15-,16+,17-,18+/m0/s1

AuxInfo 1/1/N:23,24,1,9,2,10,11,12,17,18,15,16,13,14,21,22,19,20,4,3,5,8,6,7,27,28,25,26,30,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s3;d2;d4;s3;;s4;s8s9;;;;;;;;;s5s11s13;s6s12s14;s11s15s17;s12s16s18;;;s5s7s15;s6s8s16;s13s17s23;s14s18s24;d7;d8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:.5157,-.889,0;1.5455,-.8888,0;;-1,-.0007,0;2.0517,.0022,0;-1.5147,-.8868,0;.514,.889,0;-3.0554,-.0051,0;-1.5185,.889,0;-2.5463,.8867,0;3.5672,.8861,0;-1.5149,-2.6412,0;4.0723,-.0006,0;-.4945,-2.6309,0;2.0411,1.7728,0;-3.0497,-1.7695,0;4.0723,1.7632,0;-2.0182,-3.5194,0;3.0724,.0093,0;-1.0067,-1.7721,0;3.0619,1.7728,0;-2.5355,-2.6514,0;5.9233,-.2498,0;-1.2915,-5.2419,0;1.536,.8911,0;-2.5424,-.8891,0;4.5856,.8785,0;-.9954,-3.5172,0;.0134,1.7547,0;-4.0554,-.0087,0;.2662,-1.3223,0;1.797,-1.3209,0;-1.0493,1.0616,0;-1.6068,1.3812,0;-2.461,1.3794,0;-3.0168,1.0558,0;3.9504,1.2073,0;3.9517,.5665,0;-1.5994,-3.1341,0;-1.0452,-2.8124,0;4.541,-.1747,0;3.9814,-.4923,0;-.108,-2.9482,0;-.1156,-2.3048,0;1.5709,1.9428,0;2.1274,2.2653,0;-3.4333,-1.4489,0;-3.4317,-2.0921,0;3.9882,2.2561,0;4.5424,1.9334,0;-2.4864,-3.695,0;-1.9284,-4.0113,0;3.0717,-.4907,0;-1.5067,-1.7701,0;3.0643,2.2728,0;-2.9662,-2.9053,0;6.2457,.1324,0;5.6009,-.632,0;6.3055,-.5722,0;-1.7843,-5.1573,0;-.7987,-5.3266,0;-1.3761,-5.7347,0;4.9687,1.1998,0;-.5244,-3.685,0;

Duplicates ChEBI4605_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.sdf

Formula	C₂₄H₃₄N₄O₂
MW	410.56
InChIKey	IHFWMWVUSYTWDE-UOFYGPLTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.0543
PSA	51.19
MR	131.114
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	418.504
PM7_Total_Energy_ev	-4722.11868
PM7_Electronic_Energy_ev	-45852.76361
PM7_Dipole_Debye	24.08606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.132
PM7_LUMO_Energy_ev	-6.189
PM7_COSMO_Area_square_ang	414.77
PM7_COSMO_Volue_cubic_ang	506.08
PM7_Electron_Affinity_ev	6.189
PM7_Ionization_Energy_ev	13.132
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-9.6605
PM7_Electronigativity_ev	9.6605
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	13.441633335733833
OPENEYE_Name	(9~{R},11~{S})-11-methyl-5-[(9~{S},11~{R})-11-methyl-6-oxo-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]tridec-2-en-3-yl]-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc2n(c(=O)c1C3=C4C5CC(CN4C(=O)CC3)C[NH+](C5)C)CC6CC2C[NH+](C6)C
Canonical_SMILES	C[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)c(cc1)C1=C2[C@@H]3C[C@@H](CN2C(=O)CC1)C[N@H+](C3)C
InChI	1/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3/p+2/fC24H34N4O2/h25-26H/q+2
InChI_3D	1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3/p+2/t15-,16+,17-,18+/m0/s1
AuxInfo	1/1/N:23,24,1,9,2,10,11,12,17,18,15,16,13,14,21,22,19,20,4,3,5,8,6,7,27,28,25,26,30,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s3;d2;d4;s3;;s4;s8s9;;;;;;;;;s5s11s13;s6s12s14;s11s15s17;s12s16s18;;;s5s7s15;s6s8s16;s13s17s23;s14s18s24;d7;d8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:.5157,-.889,0;1.5455,-.8888,0;;-1,-.0007,0;2.0517,.0022,0;-1.5147,-.8868,0;.514,.889,0;-3.0554,-.0051,0;-1.5185,.889,0;-2.5463,.8867,0;3.5672,.8861,0;-1.5149,-2.6412,0;4.0723,-.0006,0;-.4945,-2.6309,0;2.0411,1.7728,0;-3.0497,-1.7695,0;4.0723,1.7632,0;-2.0182,-3.5194,0;3.0724,.0093,0;-1.0067,-1.7721,0;3.0619,1.7728,0;-2.5355,-2.6514,0;5.9233,-.2498,0;-1.2915,-5.2419,0;1.536,.8911,0;-2.5424,-.8891,0;4.5856,.8785,0;-.9954,-3.5172,0;.0134,1.7547,0;-4.0554,-.0087,0;.2662,-1.3223,0;1.797,-1.3209,0;-1.0493,1.0616,0;-1.6068,1.3812,0;-2.461,1.3794,0;-3.0168,1.0558,0;3.9504,1.2073,0;3.9517,.5665,0;-1.5994,-3.1341,0;-1.0452,-2.8124,0;4.541,-.1747,0;3.9814,-.4923,0;-.108,-2.9482,0;-.1156,-2.3048,0;1.5709,1.9428,0;2.1274,2.2653,0;-3.4333,-1.4489,0;-3.4317,-2.0921,0;3.9882,2.2561,0;4.5424,1.9334,0;-2.4864,-3.695,0;-1.9284,-4.0113,0;3.0717,-.4907,0;-1.5067,-1.7701,0;3.0643,2.2728,0;-2.9662,-2.9053,0;6.2457,.1324,0;5.6009,-.632,0;6.3055,-.5722,0;-1.7843,-5.1573,0;-.7987,-5.3266,0;-1.3761,-5.7347,0;4.9687,1.1998,0;-.5244,-3.685,0;
Duplicates	ChEBI4605_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4605_p7.sdf