CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04882 (5240)

Formula C₂₉H₂₈N₄O₁₁

MW 608.56

InChIKey QMVPQBFHUJZJCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.86

logP -1.1048

PSA 242.89

MR 157.971

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.77274

PM7_Total_Energy_ev -7929.93512

PM7_Electronic_Energy_ev -80253.46168

PM7_Dipole_Debye 9.0632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 529.08

PM7_COSMO_Volue_cubic_ang 648.73

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 3.572094753130848

OPENEYE_Name 6,20-dihydroxy-13-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-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 c1cc(cc2c1c3c4c(c5c6ccc(cc6n(c5c3[nH]2)C7C(C(C(C(O7)CO)O)O)O)O)C(=O)N(C4=O)NC(CO)CO)O

Canonical_SMILES OCC(Nn1c(=O)c2c(c1=O)c1c(c3c2c2ccc(cc2n3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[nH]c2c1ccc(c2)O)CO

InChI 1/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2

InChI_3D 1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,27,28,26,29,17,18,7,8,13,14,24,9,10,11,12,15,16,22,21,23,19,20,25,30,33,31,32,43,44,42,37,38,40,39,41,34,35,36/E:(7,8)(34,35)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s8;d9;d10s11;s5d7;s6d8;s9;s10d15;s3d5;s4d6;s11;s12;;s21;s21;s22;s23;s24;;;s27s28;s13s15;s14s16s25;s19s20;s29s32;d19;d20;s24s25;s17;s18;s21;s22;s23;s26;s27;s28;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s37;s38;s39;s40;s41;s42;s43;s44;/rC:5.88,2.7177,0;1.1644,5.6903,0;6.4359,1.8865,0;.1747,5.8333,0;4.9962,.9236,0;-.0731,4.1191,0;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;2.4348,3.4166,0;5.994,.9894,0;-.4441,5.0477,0;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;4.1844,7.8163,0;5.954,8.7483,0;5.0692,8.2823,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;5.5352,7.3975,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;6.55,.1582,0;-1.4338,5.1908,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;3.7184,8.7011,0;6.8388,9.2143,0;6.101,3.1663,0;1.4738,6.083,0;6.9349,1.9194,0;-.0108,6.2977,0;4.7752,.4751,0;-.3825,3.7263,0;-.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;4.4174,7.3739,0;3.742,7.5833,0;6.187,8.3059,0;5.721,9.1907,0;4.8362,8.7247,0;3.1018,1.5396,0;6.0348,7.3781,0;6.329,-.2903,0;-1.6193,5.6551,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;3.2188,8.7205,0;7.2618,8.9476,0;

Duplicates DB04882

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.sdf

Formula	C₂₉H₂₈N₄O₁₁
MW	608.56
InChIKey	QMVPQBFHUJZJCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.86
logP	-1.1048
PSA	242.89
MR	157.971
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.77274
PM7_Total_Energy_ev	-7929.93512
PM7_Electronic_Energy_ev	-80253.46168
PM7_Dipole_Debye	9.0632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	529.08
PM7_COSMO_Volue_cubic_ang	648.73
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	3.572094753130848
OPENEYE_Name	6,20-dihydroxy-13-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-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	c1cc(cc2c1c3c4c(c5c6ccc(cc6n(c5c3[nH]2)C7C(C(C(C(O7)CO)O)O)O)O)C(=O)N(C4=O)NC(CO)CO)O
Canonical_SMILES	OCC(Nn1c(=O)c2c(c1=O)c1c(c3c2c2ccc(cc2n3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[nH]c2c1ccc(c2)O)CO
InChI	1/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2
InChI_3D	1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,27,28,26,29,17,18,7,8,13,14,24,9,10,11,12,15,16,22,21,23,19,20,25,30,33,31,32,43,44,42,37,38,40,39,41,34,35,36/E:(7,8)(34,35)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s8;d9;d10s11;s5d7;s6d8;s9;s10d15;s3d5;s4d6;s11;s12;;s21;s21;s22;s23;s24;;;s27s28;s13s15;s14s16s25;s19s20;s29s32;d19;d20;s24s25;s17;s18;s21;s22;s23;s26;s27;s28;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s37;s38;s39;s40;s41;s42;s43;s44;/rC:5.88,2.7177,0;1.1644,5.6903,0;6.4359,1.8865,0;.1747,5.8333,0;4.9962,.9236,0;-.0731,4.1191,0;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;2.4348,3.4166,0;5.994,.9894,0;-.4441,5.0477,0;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;4.1844,7.8163,0;5.954,8.7483,0;5.0692,8.2823,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;5.5352,7.3975,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;6.55,.1582,0;-1.4338,5.1908,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;3.7184,8.7011,0;6.8388,9.2143,0;6.101,3.1663,0;1.4738,6.083,0;6.9349,1.9194,0;-.0108,6.2977,0;4.7752,.4751,0;-.3825,3.7263,0;-.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;4.4174,7.3739,0;3.742,7.5833,0;6.187,8.3059,0;5.721,9.1907,0;4.8362,8.7247,0;3.1018,1.5396,0;6.0348,7.3781,0;6.329,-.2903,0;-1.6193,5.6551,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;3.2188,8.7205,0;7.2618,8.9476,0;
Duplicates	DB04882
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04882.sdf