CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04865_p7 (5214)

Formula C₂₉H₄₀NO₉

MW 546.64

InChIKey HYFHYPWGAURHIV-NIZFDOENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 2.7328

PSA 125.19

MR 145.627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.45544

PM7_Total_Energy_ev -6939.26755

PM7_Electronic_Energy_ev -77070.24973

PM7_Dipole_Debye 15.67675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.51

PM7_LUMO_Energy_ev -3.097

PM7_COSMO_Area_square_ang 468.93

PM7_COSMO_Volue_cubic_ang 669.34

PM7_Electron_Affinity_ev 3.097

PM7_Ionization_Energy_ev 11.51

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -7.3035

PM7_Electronigativity_ev 7.3035

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 6.34032001069773

OPENEYE_Name ~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] ~{O}4-methyl (2~{R})-2-hydroxy-2-(4-hydroxy-4-methyl-pentyl)butanedioate

SMILES c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OC)(CCCC(C)(C)O)O

Canonical_SMILES COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CC[N@H+]3CCC2)OC)(CCCC(O)(C)C)O

InChI 1/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/fC29H40NO9/h30H/q+1

InChI_3D 1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/t24-,25-,28+,29-/m1/s1

AuxInfo 1/1/N:20,21,22,23,25,12,11,27,13,26,15,14,1,2,7,24,16,3,4,5,6,8,9,17,18,10,29,19,28,30,31,32,36,35,37,39,33,34,38/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;;s25;s25;s10s24s26;s20s21s27;s14s15s19;d9;d10;s5s16;s6s16;s28;s29;s8s22;s10s18;s9s23;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;s30;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;2.4894,-6.0894,0;1.9097,-3.1459,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;6.2208,-4.3352,0;7.0087,-3.1608,0;-.5539,-6.6861,0;1.9296,-7.7284,0;2.2962,-5.1082,0;4.0652,-3.7406,0;3.0841,-3.9338,0;5.0464,-3.5473,0;2.1029,-4.1271,0;6.0275,-3.354,0;-2.1472,-2.3944,0;3.4358,-6.4126,0;2.6627,-2.488,0;1.6691,.7431,0;2.4781,-.6581,0;1.1218,-4.3203,0;5.8343,-2.3729,0;.1263,-5.953,0;.9633,-2.8227,0;1.7364,-6.7473,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5768,-3.8207,0;5.7302,-4.4318,0;6.7114,-4.2386,0;6.3174,-4.8258,0;7.1053,-3.6514,0;6.912,-2.6702,0;7.4992,-3.0642,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;1.439,-7.8251,0;2.4202,-7.6318,0;2.0263,-8.219,0;1.8056,-5.2048,0;2.7868,-5.0116,0;4.1619,-4.2311,0;3.9686,-3.25,0;2.9874,-3.4432,0;3.1807,-4.4244,0;5.143,-4.0379,0;4.9497,-3.0567,0;.9602,-4.7935,0;6.2108,-2.0439,0;-1.7141,-2.1444,0;

Duplicates DB04865_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.sdf

Formula	C₂₉H₄₀NO₉
MW	546.64
InChIKey	HYFHYPWGAURHIV-NIZFDOENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	2.7328
PSA	125.19
MR	145.627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.45544
PM7_Total_Energy_ev	-6939.26755
PM7_Electronic_Energy_ev	-77070.24973
PM7_Dipole_Debye	15.67675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.51
PM7_LUMO_Energy_ev	-3.097
PM7_COSMO_Area_square_ang	468.93
PM7_COSMO_Volue_cubic_ang	669.34
PM7_Electron_Affinity_ev	3.097
PM7_Ionization_Energy_ev	11.51
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-7.3035
PM7_Electronigativity_ev	7.3035
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	6.34032001069773
OPENEYE_Name	~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] ~{O}4-methyl (2~{R})-2-hydroxy-2-(4-hydroxy-4-methyl-pentyl)butanedioate
SMILES	c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OC)(CCCC(C)(C)O)O
Canonical_SMILES	COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CC[N@H+]3CCC2)OC)(CCCC(O)(C)C)O
InChI	1/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/fC29H40NO9/h30H/q+1
InChI_3D	1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/t24-,25-,28+,29-/m1/s1
AuxInfo	1/1/N:20,21,22,23,25,12,11,27,13,26,15,14,1,2,7,24,16,3,4,5,6,8,9,17,18,10,29,19,28,30,31,32,36,35,37,39,33,34,38/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;;s25;s25;s10s24s26;s20s21s27;s14s15s19;d9;d10;s5s16;s6s16;s28;s29;s8s22;s10s18;s9s23;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;s30;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;2.4894,-6.0894,0;1.9097,-3.1459,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;6.2208,-4.3352,0;7.0087,-3.1608,0;-.5539,-6.6861,0;1.9296,-7.7284,0;2.2962,-5.1082,0;4.0652,-3.7406,0;3.0841,-3.9338,0;5.0464,-3.5473,0;2.1029,-4.1271,0;6.0275,-3.354,0;-2.1472,-2.3944,0;3.4358,-6.4126,0;2.6627,-2.488,0;1.6691,.7431,0;2.4781,-.6581,0;1.1218,-4.3203,0;5.8343,-2.3729,0;.1263,-5.953,0;.9633,-2.8227,0;1.7364,-6.7473,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5768,-3.8207,0;5.7302,-4.4318,0;6.7114,-4.2386,0;6.3174,-4.8258,0;7.1053,-3.6514,0;6.912,-2.6702,0;7.4992,-3.0642,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;1.439,-7.8251,0;2.4202,-7.6318,0;2.0263,-8.219,0;1.8056,-5.2048,0;2.7868,-5.0116,0;4.1619,-4.2311,0;3.9686,-3.25,0;2.9874,-3.4432,0;3.1807,-4.4244,0;5.143,-4.0379,0;4.9497,-3.0567,0;.9602,-4.7935,0;6.2108,-2.0439,0;-1.7141,-2.1444,0;
Duplicates	DB04865_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04865_p7.sdf