CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01301_p0_t0 (1513)

Formula C₂₇H₃₃N₃O₈

MW 527.57

InChIKey HMEYVGGHISAPJR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.28

logP 0.7986

PSA 170.87

MR 139.044

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.05259

PM7_Total_Energy_ev -6682.45769

PM7_Electronic_Energy_ev -68227.44439

PM7_Dipole_Debye 6.07378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 476.11

PM7_COSMO_Volue_cubic_ang 607.1

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.366870253164557

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-6-methyl-1,11-dioxo-~{N}-(pyrrolidin-1-ylmethyl)-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCN5CCCC5)O)O

Canonical_SMILES CN([C@@H]1C(=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C

InChI 1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/f/h28H

InChI_3D 1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

AuxInfo 1/1/N:24,25,26,14,15,1,2,3,17,18,16,27,5,19,21,6,4,9,8,20,7,10,11,12,13,22,23,29,30,28,34,31,35,36,32,33,37,38/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;s14;;s14;s15;s9s16;s10;s16s20;s5s19;s11s12s21;s22;;;;s17s18s27;s13s27;s20s25s26;d7;d12;d13;s6;s10;s11;s22;s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s34;s35;s36;s37;s38;/rC:2.2588,11.5575,0;1.3827,11.0639,0;3.1272,11.0505,0;2.2515,9.5503,0;1.3837,10.0584,0;3.1196,10.05,0;2.2455,8.5503,0;-.3706,5.0413,0;1.3762,8.0503,0;-1.2439,5.5454,0;1.3711,7.0478,0;.5007,5.5477,0;-.369,4.0413,0;;1.0015,0,0;-.3697,8.0648,0;-.3065,.9518,0;1.3133,.9518,0;.5058,8.5588,0;-1.2462,6.5558,0;-.3729,7.0547,0;.5098,9.5664,0;.5005,6.5507,0;.1759,10.509,0;-3.3117,5.3123,0;-3.6123,7.0181,0;.4993,2.5426,0;.5008,1.5426,0;.4977,3.5426,0;-2.9696,6.252,0;3.1095,8.0469,0;1.3674,5.0491,0;-1.2343,3.5399,0;3.9834,9.5462,0;-2.1094,5.0444,0;2.2346,6.5436,0;-1.2155,9.2734,0;.5028,7.5507,0;2.2626,12.0575,0;.9509,11.316,0;3.5618,11.2978,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5372,8.5359,0;-.8626,7.9806,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9399,8.8068,0;-1.4161,7.0261,0;-.374,6.5547,0;.6472,10.676,0;-.2954,10.3421,0;.0089,10.9803,0;-2.8418,5.1413,0;-3.7815,5.4834,0;-3.4827,4.8425,0;-3.2293,7.3395,0;-3.9954,6.6967,0;-3.9337,7.4011,0;.9993,2.5434,0;-.0007,2.5418,0;.9304,3.7933,0;3.9812,9.0462,0;-2.1088,4.5444,0;2.6689,6.7914,0;-1.5344,9.6584,0;.9364,7.7997,0;

Duplicates DB01301_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.sdf

Formula	C₂₇H₃₃N₃O₈
MW	527.57
InChIKey	HMEYVGGHISAPJR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.28
logP	0.7986
PSA	170.87
MR	139.044
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.05259
PM7_Total_Energy_ev	-6682.45769
PM7_Electronic_Energy_ev	-68227.44439
PM7_Dipole_Debye	6.07378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	476.11
PM7_COSMO_Volue_cubic_ang	607.1
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.366870253164557
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-6-methyl-1,11-dioxo-~{N}-(pyrrolidin-1-ylmethyl)-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCN5CCCC5)O)O
Canonical_SMILES	CN([C@@H]1C(=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C
InChI	1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/f/h28H
InChI_3D	1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
AuxInfo	1/1/N:24,25,26,14,15,1,2,3,17,18,16,27,5,19,21,6,4,9,8,20,7,10,11,12,13,22,23,29,30,28,34,31,35,36,32,33,37,38/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;s14;;s14;s15;s9s16;s10;s16s20;s5s19;s11s12s21;s22;;;;s17s18s27;s13s27;s20s25s26;d7;d12;d13;s6;s10;s11;s22;s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s34;s35;s36;s37;s38;/rC:2.2588,11.5575,0;1.3827,11.0639,0;3.1272,11.0505,0;2.2515,9.5503,0;1.3837,10.0584,0;3.1196,10.05,0;2.2455,8.5503,0;-.3706,5.0413,0;1.3762,8.0503,0;-1.2439,5.5454,0;1.3711,7.0478,0;.5007,5.5477,0;-.369,4.0413,0;;1.0015,0,0;-.3697,8.0648,0;-.3065,.9518,0;1.3133,.9518,0;.5058,8.5588,0;-1.2462,6.5558,0;-.3729,7.0547,0;.5098,9.5664,0;.5005,6.5507,0;.1759,10.509,0;-3.3117,5.3123,0;-3.6123,7.0181,0;.4993,2.5426,0;.5008,1.5426,0;.4977,3.5426,0;-2.9696,6.252,0;3.1095,8.0469,0;1.3674,5.0491,0;-1.2343,3.5399,0;3.9834,9.5462,0;-2.1094,5.0444,0;2.2346,6.5436,0;-1.2155,9.2734,0;.5028,7.5507,0;2.2626,12.0575,0;.9509,11.316,0;3.5618,11.2978,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5372,8.5359,0;-.8626,7.9806,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9399,8.8068,0;-1.4161,7.0261,0;-.374,6.5547,0;.6472,10.676,0;-.2954,10.3421,0;.0089,10.9803,0;-2.8418,5.1413,0;-3.7815,5.4834,0;-3.4827,4.8425,0;-3.2293,7.3395,0;-3.9954,6.6967,0;-3.9337,7.4011,0;.9993,2.5434,0;-.0007,2.5418,0;.9304,3.7933,0;3.9812,9.0462,0;-2.1088,4.5444,0;2.6689,6.7914,0;-1.5344,9.6584,0;.9364,7.7997,0;
Duplicates	DB01301_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01301_p0_t0.sdf