CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186523_p7 (101046)

Formula C₂₀H₃₀ClN₃O₈

MW 475.93

InChIKey SOHPSIDRULBFFB-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.2

logP -1.2289

PSA 162.02

MR 116.698

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.08648

PM7_Total_Energy_ev -6047.74708

PM7_Electronic_Energy_ev -52320.16874

PM7_Dipole_Debye 39.26609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.48

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 454.68

PM7_COSMO_Volue_cubic_ang 537.42

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 7.48

PM7_Energy_Gap_ev 5.538

PM7_Global_Hardness_ev 2.769

PM7_Global_Softness_ev 0.36114120621162876

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.69225

PM7_Electrophilicity_ev 4.007497472011557

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[2-chloro-4-[2-(diethylammonio)ethylcarbamoyl]-5-methoxy-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1c(c(cc(c1Cl)NC2C(C(C(C(O2)C(=O)[O-])O)O)O)OC)C(=O)NCC[NH+](CC)CC

Canonical_SMILES COc1cc(N[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(cc1C(=O)NCC[NH+](CC)CC)Cl

InChI 1/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)/f/h22,24H

InChI_3D 1S/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)/p+1/t14-,15-,16+,17-,19+/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,1,2,3,6,4,5,11,10,12,9,7,13,8,32,22,21,23,29,28,30,24,25,27,31,26/E:(1,2)(4,5)(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;s9;s10;s11;s12;;;;s14;s15;;s19;s4s13;s7s19;s17s18s20;d7;d8;s9s13;s8;s10;s11;s12;s5s16;s6;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s30;s23;/rC:3.5354,3.7169,0;2.8395,1.8364,0;4.1762,2.9424,0;2.1987,2.6108,0;3.825,2.0061,0;2.5434,3.555,0;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1459,7.6315,0;2.3304,7.9015,0;4.1141,.2983,0;4.3745,6.9952,0;2.9668,7.1302,0;4.8759,4.816,0;4.2395,5.5874,0;1.2132,2.441,0;5.5123,4.0447,0;3.6032,6.3588,0;5.7988,2.3365,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.4625,1.2356,0;1.9059,4.3255,0;3.7111,4.185,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4641,7.2459,0;4.8277,8.0172,0;5.5316,7.9497,0;2.7161,8.2197,0;1.9447,7.5833,0;2.0122,8.2872,0;3.6454,.4726,0;4.5827,.1241,0;3.9398,-.1703,0;4.0564,7.3809,0;4.6927,6.6095,0;2.5811,6.812,0;3.3525,7.4484,0;4.4902,4.4978,0;5.2616,5.1342,0;4.6252,5.9056,0;3.8539,5.2692,0;.8933,2.8253,0;6.0054,4.1274,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;3.2175,6.0406,0;

Duplicates ChEBI186523_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.sdf

Formula	C₂₀H₃₀ClN₃O₈
MW	475.93
InChIKey	SOHPSIDRULBFFB-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.2
logP	-1.2289
PSA	162.02
MR	116.698
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.08648
PM7_Total_Energy_ev	-6047.74708
PM7_Electronic_Energy_ev	-52320.16874
PM7_Dipole_Debye	39.26609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.48
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	454.68
PM7_COSMO_Volue_cubic_ang	537.42
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	7.48
PM7_Energy_Gap_ev	5.538
PM7_Global_Hardness_ev	2.769
PM7_Global_Softness_ev	0.36114120621162876
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.69225
PM7_Electrophilicity_ev	4.007497472011557
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[2-chloro-4-[2-(diethylammonio)ethylcarbamoyl]-5-methoxy-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1c(c(cc(c1Cl)NC2C(C(C(C(O2)C(=O)[O-])O)O)O)OC)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	COc1cc(N[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(cc1C(=O)NCC[NH+](CC)CC)Cl
InChI	1/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)/f/h22,24H
InChI_3D	1S/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)/p+1/t14-,15-,16+,17-,19+/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,1,2,3,6,4,5,11,10,12,9,7,13,8,32,22,21,23,29,28,30,24,25,27,31,26/E:(1,2)(4,5)(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;s9;s10;s11;s12;;;;s14;s15;;s19;s4s13;s7s19;s17s18s20;d7;d8;s9s13;s8;s10;s11;s12;s5s16;s6;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s30;s23;/rC:3.5354,3.7169,0;2.8395,1.8364,0;4.1762,2.9424,0;2.1987,2.6108,0;3.825,2.0061,0;2.5434,3.555,0;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1459,7.6315,0;2.3304,7.9015,0;4.1141,.2983,0;4.3745,6.9952,0;2.9668,7.1302,0;4.8759,4.816,0;4.2395,5.5874,0;1.2132,2.441,0;5.5123,4.0447,0;3.6032,6.3588,0;5.7988,2.3365,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.4625,1.2356,0;1.9059,4.3255,0;3.7111,4.185,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4641,7.2459,0;4.8277,8.0172,0;5.5316,7.9497,0;2.7161,8.2197,0;1.9447,7.5833,0;2.0122,8.2872,0;3.6454,.4726,0;4.5827,.1241,0;3.9398,-.1703,0;4.0564,7.3809,0;4.6927,6.6095,0;2.5811,6.812,0;3.3525,7.4484,0;4.4902,4.4978,0;5.2616,5.1342,0;4.6252,5.9056,0;3.8539,5.2692,0;.8933,2.8253,0;6.0054,4.1274,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;3.2175,6.0406,0;
Duplicates	ChEBI186523_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p7.sdf