CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192124_p7 (105786)

Formula C₂₅H₃₂N₂O₇

MW 472.54

InChIKey CBEJFHYWZSCYSD-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP -0.2061

PSA 124.13

MR 129.777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.16801

PM7_Total_Energy_ev -5940.4186

PM7_Electronic_Energy_ev -58255.3922

PM7_Dipole_Debye 13.09889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 422.98

PM7_COSMO_Volue_cubic_ang 563.11

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.042

PM7_Electronigativity_ev 4.042

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.007589579749324

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

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

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

InChI 1/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/f/h26H

InChI_3D 1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/p+1/t20-,21-,22+,23-,25+/m0/s1

AuxInfo 1/1/N:21,22,1,2,23,3,4,14,15,6,5,25,24,7,8,9,12,10,11,18,17,19,16,13,20,27,26,32,31,33,28,30,34,29/E:(1,2)(31,32)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;s13;s16;s17;s18;s19;;;;s23;s23;s10s11s24;s21s22s25;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;s22;s23;s23;s24;s24;s25;s25;s31;s32;s33;s27;/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;1.8622,-5.0197,0;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;1.86,-4.5198,0;1.8643,-5.5197,0;1.3622,-5.0219,0;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;2.3578,-4.0176,0;3.3578,-4.0132,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;3.3621,-5.0132,0;

Duplicates ChEBI192124_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.sdf

Formula	C₂₅H₃₂N₂O₇
MW	472.54
InChIKey	CBEJFHYWZSCYSD-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	-0.2061
PSA	124.13
MR	129.777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.16801
PM7_Total_Energy_ev	-5940.4186
PM7_Electronic_Energy_ev	-58255.3922
PM7_Dipole_Debye	13.09889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	422.98
PM7_COSMO_Volue_cubic_ang	563.11
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.042
PM7_Electronigativity_ev	4.042
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.007589579749324
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[11-[3-(dimethylammonio)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)CCc3cc(ccc3N2CCC[NH+](C)C)OC4C(C(C(C(O4)C(=O)[O-])O)O)O
Canonical_SMILES	C[NH+](CCCN1c2ccc(cc2CCc2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/f/h26H
InChI_3D	1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/p+1/t20-,21-,22+,23-,25+/m0/s1
AuxInfo	1/1/N:21,22,1,2,23,3,4,14,15,6,5,25,24,7,8,9,12,10,11,18,17,19,16,13,20,27,26,32,31,33,28,30,34,29/E:(1,2)(31,32)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;s13;s16;s17;s18;s19;;;;s23;s23;s10s11s24;s21s22s25;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;s22;s23;s23;s24;s24;s25;s25;s31;s32;s33;s27;/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;1.8622,-5.0197,0;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;1.86,-4.5198,0;1.8643,-5.5197,0;1.3622,-5.0219,0;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;2.3578,-4.0176,0;3.3578,-4.0132,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;3.3621,-5.0132,0;
Duplicates	ChEBI192124_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192124_p7.sdf