CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186523_p0 (101045)

Formula C₂₀H₃₀ClN₃O₈

MW 475.93

InChIKey SOHPSIDRULBFFB-DDZRFQOENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 6

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 0.05

logP 0.1882

PSA 160.82

MR 115.44

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.43112

PM7_Total_Energy_ev -6049.57725

PM7_Electronic_Energy_ev -51452.18822

PM7_Dipole_Debye 3.65746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 469.1

PM7_COSMO_Volue_cubic_ang 545.28

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.8358616651937885

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

SMILES c1c(c(cc(c1Cl)NC2C(C(C(C(O2)C(=O)O)O)O)O)OC)C(=O)NCCN(CC)CC

Canonical_SMILES CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC

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/h22,29H

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)/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:14,15,16,17,18,19,20,1,2,3,6,4,5,11,10,12,9,7,13,8,32,22,21,23,29,28,30,24,27,25,31,26/E:(1,2)(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;5.9021,3.2319,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.0425,8.3565,0;2.3704,6.152,0;4.1141,.2983,0;4.6927,7.4197,0;3.3566,6.3174,0;5.6156,4.9401,0;4.9792,5.7115,0;1.2132,2.441,0;6.252,4.1687,0;4.3428,6.4829,0;6.5385,2.4605,0;-.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;5.5109,8.1816,0;4.5741,8.5314,0;5.2174,8.8249,0;2.2877,6.6451,0;2.4531,5.6589,0;1.8773,6.0693,0;3.6454,.4726,0;4.5827,.1241,0;3.9398,-.1703,0;4.2243,7.5946,0;5.1611,7.2447,0;3.4393,5.8243,0;3.2739,6.8105,0;5.2299,4.6219,0;6.0013,5.2583,0;5.3649,6.0297,0;4.5935,5.3933,0;.8933,2.8253,0;6.7451,4.2515,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI186523_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.sdf

Formula	C₂₀H₃₀ClN₃O₈
MW	475.93
InChIKey	SOHPSIDRULBFFB-DDZRFQOENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	6
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	0.05
logP	0.1882
PSA	160.82
MR	115.44
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.43112
PM7_Total_Energy_ev	-6049.57725
PM7_Electronic_Energy_ev	-51452.18822
PM7_Dipole_Debye	3.65746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	469.1
PM7_COSMO_Volue_cubic_ang	545.28
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.8358616651937885
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxy-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(cc(c1Cl)NC2C(C(C(C(O2)C(=O)O)O)O)O)OC)C(=O)NCCN(CC)CC
Canonical_SMILES	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC
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/h22,29H
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)/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:14,15,16,17,18,19,20,1,2,3,6,4,5,11,10,12,9,7,13,8,32,22,21,23,29,28,30,24,27,25,31,26/E:(1,2)(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;5.9021,3.2319,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.0425,8.3565,0;2.3704,6.152,0;4.1141,.2983,0;4.6927,7.4197,0;3.3566,6.3174,0;5.6156,4.9401,0;4.9792,5.7115,0;1.2132,2.441,0;6.252,4.1687,0;4.3428,6.4829,0;6.5385,2.4605,0;-.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;5.5109,8.1816,0;4.5741,8.5314,0;5.2174,8.8249,0;2.2877,6.6451,0;2.4531,5.6589,0;1.8773,6.0693,0;3.6454,.4726,0;4.5827,.1241,0;3.9398,-.1703,0;4.2243,7.5946,0;5.1611,7.2447,0;3.4393,5.8243,0;3.2739,6.8105,0;5.2299,4.6219,0;6.0013,5.2583,0;5.3649,6.0297,0;4.5935,5.3933,0;.8933,2.8253,0;6.7451,4.2515,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI186523_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186523_p0.sdf