CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184922 (99609)

Formula C₂₅H₂₆BrN₅O₁₃

MW 684.41

InChIKey BYUCWVNHAZPTMA-SWOWOAAGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 18

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.83

logP -4.3854

PSA 295.07

MR 155.691

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.03705

PM7_Total_Energy_ev -8414.7353

PM7_Electronic_Energy_ev -89482.24402

PM7_Dipole_Debye 7.86157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 488.73

PM7_COSMO_Volue_cubic_ang 658.21

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.923386853873471

OPENEYE_Name [(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] (6~{a}~{R},7~{S},8~{S},9~{R})-6'-bromo-6~{a},9-dihydroxy-9-methyl-1,2',3,10-tetraoxo-spiro[4,5,6,7-tetrahydropyrido[1,2-f]pteridine-8,3'-indoline]-7-carboxylate

SMILES c1cc(cc2c1C3(C(=O)N2)C(C4(CNc5c(c(=O)[nH]c(=O)[nH]5)N4C(=O)C3(C)O)O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)Br

Canonical_SMILES O=C([C@@H]1[C@@]2(O)CNc3c(N2C(=O)[C@]([C@@]21C(=O)Nc1c2ccc(c1)Br)(C)O)c(=O)[nH]c(=O)[nH]3)O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/f/h27-30H

InChI_3D 1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10-,11-,12-,13+,14-,15-,16-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:25,2,1,3,14,6,4,5,7,16,17,18,19,20,21,15,8,9,13,10,11,12,23,24,22,44,28,26,27,29,30,36,37,38,39,40,31,35,32,33,34,41,42,43/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s13;;s16;s16;s17;s18;s19s20;s4s10s15;s11s22;s14s15;s23;s5s10;s8s12;s8s14;s9s12;s7s11s24;d9;d10;d11;d12;d13;s16;s17;s18;s19;s20;s23;s24;s13s21;s6;s1;s2;s3;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s27;s28;s29;s36;s37;s38;s39;s40;s41;s42;/rC:-4.0071,7.4812,0;-4.9856,7.6872,0;-5.3424,5.9922,0;-3.6962,6.5307,0;-4.3639,5.7863,0;-5.6533,6.9427,0;-.1867,7.6309,0;.6803,7.1326,0;-.1887,8.6309,0;-2.8844,5.1311,0;-1.9188,7.6275,0;1.5433,8.6343,0;-.7873,4.2891,0;-.1828,5.6309,0;-1.9149,5.6275,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7819,6.1258,0;-2.7838,7.1258,0;-1.0498,6.1292,0;-3.3856,8.7691,0;-3.8622,4.9212,0;1.5453,7.6343,0;.6822,6.1326,0;.6763,9.1326,0;-1.0518,7.1292,0;-1.0557,9.1292,0;-2.14,4.4634,0;-1.9208,8.6275,0;2.4084,9.136,0;.1971,4.4647,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.5066,6.8185,0;-1.9168,6.6275,0;-1.1275,3.3488,0;-6.6319,7.1487,0;-3.6733,7.8534,0;-5.1411,8.1624,0;-5.6763,5.62,0;.1393,5.2485,0;-.5034,5.2472,0;-2.2355,5.2438,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.9161,8.941,0;-3.8551,8.5971,0;-3.5575,9.2386,0;-4.0646,4.4641,0;1.9788,7.3852,0;1.1157,5.8835,0;.6753,9.6326,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-4.6767,6.3483,0;-2.3493,6.3766,0;

Duplicates ChEBI184922

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.sdf

Formula	C₂₅H₂₆BrN₅O₁₃
MW	684.41
InChIKey	BYUCWVNHAZPTMA-SWOWOAAGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	18
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.83
logP	-4.3854
PSA	295.07
MR	155.691
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.03705
PM7_Total_Energy_ev	-8414.7353
PM7_Electronic_Energy_ev	-89482.24402
PM7_Dipole_Debye	7.86157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	488.73
PM7_COSMO_Volue_cubic_ang	658.21
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.923386853873471
OPENEYE_Name	[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] (6~{a}~{R},7~{S},8~{S},9~{R})-6'-bromo-6~{a},9-dihydroxy-9-methyl-1,2',3,10-tetraoxo-spiro[4,5,6,7-tetrahydropyrido[1,2-f]pteridine-8,3'-indoline]-7-carboxylate
SMILES	c1cc(cc2c1C3(C(=O)N2)C(C4(CNc5c(c(=O)[nH]c(=O)[nH]5)N4C(=O)C3(C)O)O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)Br
Canonical_SMILES	O=C([C@@H]1[C@@]2(O)CNc3c(N2C(=O)[C@]([C@@]21C(=O)Nc1c2ccc(c1)Br)(C)O)c(=O)[nH]c(=O)[nH]3)O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/f/h27-30H
InChI_3D	1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10-,11-,12-,13+,14-,15-,16-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:25,2,1,3,14,6,4,5,7,16,17,18,19,20,21,15,8,9,13,10,11,12,23,24,22,44,28,26,27,29,30,36,37,38,39,40,31,35,32,33,34,41,42,43/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s13;;s16;s16;s17;s18;s19s20;s4s10s15;s11s22;s14s15;s23;s5s10;s8s12;s8s14;s9s12;s7s11s24;d9;d10;d11;d12;d13;s16;s17;s18;s19;s20;s23;s24;s13s21;s6;s1;s2;s3;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s27;s28;s29;s36;s37;s38;s39;s40;s41;s42;/rC:-4.0071,7.4812,0;-4.9856,7.6872,0;-5.3424,5.9922,0;-3.6962,6.5307,0;-4.3639,5.7863,0;-5.6533,6.9427,0;-.1867,7.6309,0;.6803,7.1326,0;-.1887,8.6309,0;-2.8844,5.1311,0;-1.9188,7.6275,0;1.5433,8.6343,0;-.7873,4.2891,0;-.1828,5.6309,0;-1.9149,5.6275,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7819,6.1258,0;-2.7838,7.1258,0;-1.0498,6.1292,0;-3.3856,8.7691,0;-3.8622,4.9212,0;1.5453,7.6343,0;.6822,6.1326,0;.6763,9.1326,0;-1.0518,7.1292,0;-1.0557,9.1292,0;-2.14,4.4634,0;-1.9208,8.6275,0;2.4084,9.136,0;.1971,4.4647,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.5066,6.8185,0;-1.9168,6.6275,0;-1.1275,3.3488,0;-6.6319,7.1487,0;-3.6733,7.8534,0;-5.1411,8.1624,0;-5.6763,5.62,0;.1393,5.2485,0;-.5034,5.2472,0;-2.2355,5.2438,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.9161,8.941,0;-3.8551,8.5971,0;-3.5575,9.2386,0;-4.0646,4.4641,0;1.9788,7.3852,0;1.1157,5.8835,0;.6753,9.6326,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-4.6767,6.3483,0;-2.3493,6.3766,0;
Duplicates	ChEBI184922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184922.sdf