CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI595389 (108797)

Formula C₂₆H₁₉Cl₂N₃O₇

MW 556.36

InChIKey NNPBOGAWNUIKAO-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.6

logP 2.3477

PSA 160.8

MR 143.325

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1843

PM7_Total_Energy_ev -6607.3987

PM7_Electronic_Energy_ev -63167.9085

PM7_Dipole_Debye 5.37255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 445.88

PM7_COSMO_Volue_cubic_ang 560.09

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 3.7858700058970958

OPENEYE_Name 5,21-dichloro-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

SMILES c1cc2c3c4c(c5c6cccc(c6n(c5c3[nH]c2c(c1)Cl)C7C(C(C(C(O7)CO)O)O)O)Cl)C(=O)NC4=O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1c2c(Cl)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3Cl

InChI 1/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/f/h30H

InChI_3D 1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,26,7,8,17,18,24,9,10,11,12,13,15,14,16,22,21,23,19,20,25,37,38,27,29,28,36,34,33,35,30,31,32/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;;s21;s21;s22;s23;s24;s13s15;s14s16s25;s19s20;d19;d20;s24s25;s21;s22;s23;s26;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s27;s29;s33;s34;s35;s36;/rC:6.4359,1.8865,0;.1747,5.8333,0;5.88,2.7177,0;1.1644,5.6903,0;5.994,.9894,0;-.4441,5.0477,0;4.8822,2.6519,0;1.5353,4.7616,0;4.1656,3.3494,0;2.4737,4.4159,0;4.2044,4.3486,0;3.3585,4.8819,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4167,0;4.9962,.9236,0;-.0731,4.1191,0;4.973,4.9884,0;3.6042,5.8512,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.5543,.0266,0;-.6919,3.3335,0;6.9349,1.9194,0;-.0108,6.2977,0;6.101,3.1663,0;1.4738,6.0831,0;6.272,.5738,0;-.939,5.1193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1018,1.5396,0;4.8687,6.34,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates ChEBI595389

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.sdf

Formula	C₂₆H₁₉Cl₂N₃O₇
MW	556.36
InChIKey	NNPBOGAWNUIKAO-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.6
logP	2.3477
PSA	160.8
MR	143.325
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1843
PM7_Total_Energy_ev	-6607.3987
PM7_Electronic_Energy_ev	-63167.9085
PM7_Dipole_Debye	5.37255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	445.88
PM7_COSMO_Volue_cubic_ang	560.09
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	3.7858700058970958
OPENEYE_Name	5,21-dichloro-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES	c1cc2c3c4c(c5c6cccc(c6n(c5c3[nH]c2c(c1)Cl)C7C(C(C(C(O7)CO)O)O)O)Cl)C(=O)NC4=O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1c2c(Cl)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3Cl
InChI	1/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/f/h30H
InChI_3D	1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,26,7,8,17,18,24,9,10,11,12,13,15,14,16,22,21,23,19,20,25,37,38,27,29,28,36,34,33,35,30,31,32/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;;s21;s21;s22;s23;s24;s13s15;s14s16s25;s19s20;d19;d20;s24s25;s21;s22;s23;s26;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s27;s29;s33;s34;s35;s36;/rC:6.4359,1.8865,0;.1747,5.8333,0;5.88,2.7177,0;1.1644,5.6903,0;5.994,.9894,0;-.4441,5.0477,0;4.8822,2.6519,0;1.5353,4.7616,0;4.1656,3.3494,0;2.4737,4.4159,0;4.2044,4.3486,0;3.3585,4.8819,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4167,0;4.9962,.9236,0;-.0731,4.1191,0;4.973,4.9884,0;3.6042,5.8512,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.5543,.0266,0;-.6919,3.3335,0;6.9349,1.9194,0;-.0108,6.2977,0;6.101,3.1663,0;1.4738,6.0831,0;6.272,.5738,0;-.939,5.1193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1018,1.5396,0;4.8687,6.34,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	ChEBI595389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000595250-0000595499/ChEBI595389.sdf