CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186264_p7 (100809)

Formula C₂₄H₃₀N₂O₇

MW 458.51

InChIKey XJHAOJJEVSPMBA-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP -0.1574

PSA 136.3

MR 124.876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.30996

PM7_Total_Energy_ev -5790.69626

PM7_Electronic_Energy_ev -54926.17721

PM7_Dipole_Debye 12.60413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 415.17

PM7_COSMO_Volue_cubic_ang 535.43

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.0785

PM7_Electronigativity_ev 4.0785

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.0437599520825653

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[11-[3-(methylammonio)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)CCc3cc(ccc3N2CCC[NH2+]C)OC4C(C(C(C(O4)C(=O)[O-])O)O)O

Canonical_SMILES C[NH2+]CCCN1c2ccc(cc2CCc2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/f/h25H

InChI_3D 1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/p+1/t19-,20-,21+,22-,24+/m0/s1

AuxInfo 1/1/N:21,1,2,22,3,4,14,15,6,5,24,23,7,8,9,12,10,11,18,17,19,16,13,20,26,25,31,30,32,27,29,33,28/E:(30,31)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;s13;s16;s17;s18;s19;;;s22;s22;s10s11s23;s21s24;d13;s16s20;s13;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s30;s31;s32;s26;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;9.0152,.6915,0;2.3292,1.193,0;3.3333,1.1944,0;8.5407,1.5718,0;8.3991,2.567,0;7.4702,2.9373,0;6.6814,2.3226,0;6.823,1.3274,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;8.4901,-.1595,0;7.7534,.9469,0;10.0147,.6622,0;8.7567,4.28,0;6.1688,4.1073,0;5.7306,2.0128,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;9.0157,1.728,0;8.8989,2.5509,0;7.734,3.362,0;6.4468,2.7641,0;6.3233,1.345,0;3.3665,-6.0132,0;2.3665,-6.0175,0;2.8687,-6.5153,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;3.3621,-5.0132,0;

Duplicates ChEBI186264_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.sdf

Formula	C₂₄H₃₀N₂O₇
MW	458.51
InChIKey	XJHAOJJEVSPMBA-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	-0.1574
PSA	136.3
MR	124.876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.30996
PM7_Total_Energy_ev	-5790.69626
PM7_Electronic_Energy_ev	-54926.17721
PM7_Dipole_Debye	12.60413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	415.17
PM7_COSMO_Volue_cubic_ang	535.43
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.0785
PM7_Electronigativity_ev	4.0785
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.0437599520825653
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[11-[3-(methylammonio)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)CCc3cc(ccc3N2CCC[NH2+]C)OC4C(C(C(C(O4)C(=O)[O-])O)O)O
Canonical_SMILES	C[NH2+]CCCN1c2ccc(cc2CCc2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/f/h25H
InChI_3D	1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/p+1/t19-,20-,21+,22-,24+/m0/s1
AuxInfo	1/1/N:21,1,2,22,3,4,14,15,6,5,24,23,7,8,9,12,10,11,18,17,19,16,13,20,26,25,31,30,32,27,29,33,28/E:(30,31)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;s13;s16;s17;s18;s19;;;s22;s22;s10s11s23;s21s24;d13;s16s20;s13;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s30;s31;s32;s26;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;9.0152,.6915,0;2.3292,1.193,0;3.3333,1.1944,0;8.5407,1.5718,0;8.3991,2.567,0;7.4702,2.9373,0;6.6814,2.3226,0;6.823,1.3274,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;8.4901,-.1595,0;7.7534,.9469,0;10.0147,.6622,0;8.7567,4.28,0;6.1688,4.1073,0;5.7306,2.0128,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;9.0157,1.728,0;8.8989,2.5509,0;7.734,3.362,0;6.4468,2.7641,0;6.3233,1.345,0;3.3665,-6.0132,0;2.3665,-6.0175,0;2.8687,-6.5153,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;3.3621,-5.0132,0;
Duplicates	ChEBI186264_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p7.sdf