CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190756_p7 (104651)

Formula C₂₆H₂₃N₄O₃

MW 439.49

InChIKey ZTXLQQYIZJOJCW-ZTTNHUHZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 8

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.0512

PSA 96.06

MR 131.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.98797

PM7_Total_Energy_ev -5126.34682

PM7_Electronic_Energy_ev -50549.77115

PM7_Dipole_Debye 16.30081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 381.72

PM7_COSMO_Volue_cubic_ang 485.01

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -7.1

PM7_Electronigativity_ev 7.1

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 7.072109988776655

OPENEYE_Name [(2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]ammonium

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)[NH3+])CNC4=O

Canonical_SMILES O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@]1(O[C@@H]3C[C@H]([C@H]1O)[NH3+])C

InChI 1/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/fC26H23N4O3/h27-28H/q+1

InChI_3D 1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26+/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,30,29,27,28,33,31,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;s15s17s24;s16s18s25;s19s20;s22;d19;s24s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s29;s30;s30;s33;s30;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.2851,-5.0849,0;-1.7457,-5.9725,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;-1.6538,-7.0665,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;4.5732,1.1731,0;-1.5339,-4.2185,0;-.8873,-3.4557,0;-1.4851,-7.5372,0;-1.592,-3.5138,0;

Duplicates ChEBI190756_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.sdf

Formula	C₂₆H₂₃N₄O₃
MW	439.49
InChIKey	ZTXLQQYIZJOJCW-ZTTNHUHZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	8
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.0512
PSA	96.06
MR	131.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.98797
PM7_Total_Energy_ev	-5126.34682
PM7_Electronic_Energy_ev	-50549.77115
PM7_Dipole_Debye	16.30081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	381.72
PM7_COSMO_Volue_cubic_ang	485.01
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-7.1
PM7_Electronigativity_ev	7.1
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	7.072109988776655
OPENEYE_Name	[(2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]ammonium
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)[NH3+])CNC4=O
Canonical_SMILES	O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@]1(O[C@@H]3C[C@H]([C@H]1O)[NH3+])C
InChI	1/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/fC26H23N4O3/h27-28H/q+1
InChI_3D	1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26+/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,30,29,27,28,33,31,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;s15s17s24;s16s18s25;s19s20;s22;d19;s24s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s29;s30;s30;s33;s30;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.2851,-5.0849,0;-1.7457,-5.9725,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;-1.6538,-7.0665,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;4.5732,1.1731,0;-1.5339,-4.2185,0;-.8873,-3.4557,0;-1.4851,-7.5372,0;-1.592,-3.5138,0;
Duplicates	ChEBI190756_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190756_p7.sdf