CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186264_p0 (100808)

Formula C₂₄H₃₀N₂O₇

MW 458.51

InChIKey XJHAOJJEVSPMBA-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.2597

PSA 131.72

MR 123.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.78755

PM7_Total_Energy_ev -5791.23094

PM7_Electronic_Energy_ev -52380.11443

PM7_Dipole_Debye 4.97903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.818

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 443.73

PM7_COSMO_Volue_cubic_ang 543.79

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 7.818

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -3.894

PM7_Electronigativity_ev 3.894

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 1.9321146788990826

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

SMILES c1ccc2c(c1)CCc3cc(ccc3N2CCCNC)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES CNCCCN1c2ccc(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/h30H

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)/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:21,1,2,22,3,4,14,15,6,5,24,23,7,8,9,12,10,11,18,17,19,16,13,20,26,25,31,30,32,29,27,33,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;/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;1.9983,-5.5192,0;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;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;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;3.2963,-5.2635,0;10.252,.2221,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;

Duplicates ChEBI186264_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.sdf

Formula	C₂₄H₃₀N₂O₇
MW	458.51
InChIKey	XJHAOJJEVSPMBA-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.2597
PSA	131.72
MR	123.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.78755
PM7_Total_Energy_ev	-5791.23094
PM7_Electronic_Energy_ev	-52380.11443
PM7_Dipole_Debye	4.97903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.818
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	443.73
PM7_COSMO_Volue_cubic_ang	543.79
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	7.818
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-3.894
PM7_Electronigativity_ev	3.894
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	1.9321146788990826
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)CCc3cc(ccc3N2CCCNC)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	CNCCCN1c2ccc(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/h30H
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)/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:21,1,2,22,3,4,14,15,6,5,24,23,7,8,9,12,10,11,18,17,19,16,13,20,26,25,31,30,32,29,27,33,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;/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;1.9983,-5.5192,0;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;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;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;3.2963,-5.2635,0;10.252,.2221,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;
Duplicates	ChEBI186264_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186264_p0.sdf