CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12329_p0_t0 (10083)

Formula C₂₇H₃₁FN₄O₈

MW 558.56

InChIKey HLFSMUUOKPBTSM-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.25

logP 1.0052

PSA 193.73

MR 142.562

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.67385

PM7_Total_Energy_ev -7307.31943

PM7_Electronic_Energy_ev -69626.3955

PM7_Dipole_Debye 5.14947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 501.48

PM7_COSMO_Volue_cubic_ang 615.3

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.6123563477338987

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(dimethylamino)-7-fluoro-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1c(c(c2c(c1F)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)NC(=O)CN5CCCC5

Canonical_SMILES O=C(Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)CN1CCCC1

InChI 1/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/f/h30H,29H2

InChI_3D 1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1

AuxInfo 1/1/N:25,26,16,17,19,20,15,18,1,27,21,3,23,6,4,14,9,2,8,22,5,7,10,11,12,13,24,40,29,30,31,28,35,36,32,37,38,33,34,39/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;s7;d8;d9;s8;s8;;s3;;s16;;s16;s17;s9s15s18;s10;s18s22;s11s12s23;;;s14;s19s20s27;s13;s4s14;s22s25s26;d7;d12;d13;d14;s5;s10;s11;s24;s6;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;s36;s37;s38;s39;/rC:.4988,5.5466,0;-1.2436,6.5431,0;-.3735,7.0473,0;-.3706,5.0413,0;-1.2371,5.5414,0;.5017,6.5522,0;-2.1104,7.0417,0;-3.8723,11.0482,0;-2.1165,8.0444,0;-3.003,11.5592,0;-2.9861,8.5434,0;-3.8615,10.0406,0;-4.7429,11.5402,0;.4977,3.5426,0;-.3704,8.0501,0;;1.0015,0,0;-1.2427,9.556,0;-.3065,.9518,0;1.3133,.9518,0;-1.2449,8.5507,0;-2.1229,11.0627,0;-2.1198,10.057,0;-2.9891,9.5459,0;-2.1857,13.4728,0;-.5536,12.8929,0;.4993,2.5426,0;.5008,1.5426,0;-5.6043,11.0322,0;-.369,4.0413,0;-1.537,12.7117,0;-2.9745,6.5383,0;-4.7229,9.5326,0;-4.7522,12.5402,0;1.363,4.0439,0;-2.1015,5.0386,0;-3.0118,12.5592,0;-3.8507,8.041,0;-2.1203,9.0506,0;1.3662,7.0547,0;.9318,5.2967,0;.122,7.9629,0;-.2,8.5202,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7503,9.4692,0;-1.0728,10.0263,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2433,8.0508,0;-1.6301,10.9786,0;-2.5542,10.3046,0;-2.5662,13.1485,0;-1.8051,13.7972,0;-2.51,13.8534,0;-.6442,13.3847,0;-.463,12.4012,0;-.0619,12.9835,0;.9993,2.5434,0;-.0007,2.5418,0;-5.5997,10.5322,0;-6.0396,11.2782,0;-.8017,3.7906,0;-2.5353,5.2872,0;-3.447,12.8054,0;-3.8493,7.541,0;-2.1176,8.5506,0;

Duplicates DB12329_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.sdf

Formula	C₂₇H₃₁FN₄O₈
MW	558.56
InChIKey	HLFSMUUOKPBTSM-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.25
logP	1.0052
PSA	193.73
MR	142.562
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.67385
PM7_Total_Energy_ev	-7307.31943
PM7_Electronic_Energy_ev	-69626.3955
PM7_Dipole_Debye	5.14947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	501.48
PM7_COSMO_Volue_cubic_ang	615.3
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.6123563477338987
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(dimethylamino)-7-fluoro-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1c(c(c2c(c1F)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)NC(=O)CN5CCCC5
Canonical_SMILES	O=C(Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)CN1CCCC1
InChI	1/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/f/h30H,29H2
InChI_3D	1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
AuxInfo	1/1/N:25,26,16,17,19,20,15,18,1,27,21,3,23,6,4,14,9,2,8,22,5,7,10,11,12,13,24,40,29,30,31,28,35,36,32,37,38,33,34,39/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;s7;d8;d9;s8;s8;;s3;;s16;;s16;s17;s9s15s18;s10;s18s22;s11s12s23;;;s14;s19s20s27;s13;s4s14;s22s25s26;d7;d12;d13;d14;s5;s10;s11;s24;s6;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;s36;s37;s38;s39;/rC:.4988,5.5466,0;-1.2436,6.5431,0;-.3735,7.0473,0;-.3706,5.0413,0;-1.2371,5.5414,0;.5017,6.5522,0;-2.1104,7.0417,0;-3.8723,11.0482,0;-2.1165,8.0444,0;-3.003,11.5592,0;-2.9861,8.5434,0;-3.8615,10.0406,0;-4.7429,11.5402,0;.4977,3.5426,0;-.3704,8.0501,0;;1.0015,0,0;-1.2427,9.556,0;-.3065,.9518,0;1.3133,.9518,0;-1.2449,8.5507,0;-2.1229,11.0627,0;-2.1198,10.057,0;-2.9891,9.5459,0;-2.1857,13.4728,0;-.5536,12.8929,0;.4993,2.5426,0;.5008,1.5426,0;-5.6043,11.0322,0;-.369,4.0413,0;-1.537,12.7117,0;-2.9745,6.5383,0;-4.7229,9.5326,0;-4.7522,12.5402,0;1.363,4.0439,0;-2.1015,5.0386,0;-3.0118,12.5592,0;-3.8507,8.041,0;-2.1203,9.0506,0;1.3662,7.0547,0;.9318,5.2967,0;.122,7.9629,0;-.2,8.5202,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7503,9.4692,0;-1.0728,10.0263,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2433,8.0508,0;-1.6301,10.9786,0;-2.5542,10.3046,0;-2.5662,13.1485,0;-1.8051,13.7972,0;-2.51,13.8534,0;-.6442,13.3847,0;-.463,12.4012,0;-.0619,12.9835,0;.9993,2.5434,0;-.0007,2.5418,0;-5.5997,10.5322,0;-6.0396,11.2782,0;-.8017,3.7906,0;-2.5353,5.2872,0;-3.447,12.8054,0;-3.8493,7.541,0;-2.1176,8.5506,0;
Duplicates	DB12329_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12329_p0_t0.sdf