CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177804_p0_t0 (94054)

Formula C₂₇H₃₁FN₄O₈

MW 558.56

InChIKey AKLMFDDQCHURPW-KTWYIXKINA-N

Entry_Date 2023-11-01

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 0.8486

PSA 193.73

MR 143.133

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.30992

PM7_Total_Energy_ev -7307.14939

PM7_Electronic_Energy_ev -70019.26068

PM7_Dipole_Debye 5.55155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 502.88

PM7_COSMO_Volue_cubic_ang 615.71

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.6932047872340426

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4-(dimethylamino)-7-fluoro-1,10,11,12~{a}-tetrahydroxy-3,12-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(=C2O)C(=O)C4(C(=C(C(=O)C(C4C3)N(C)C)C(=O)N)O)O)O)NC(=O)CN5CCCC5

Canonical_SMILES O=C(Nc1cc(F)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)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/h9,11,13,20,34-35,38,40H,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/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1

AuxInfo 1/1/N:25,26,16,17,19,20,15,18,1,27,21,3,23,6,4,14,9,2,8,22,5,7,11,12,10,13,24,40,29,30,31,28,35,36,37,32,33,38,34,39/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;d7;d8;s8;s9;s8;;s3;;s16;;s16;s17;s9s15s18;s11;s18s22;s10s12s23;;;s14;s19s20s27;s13;s4s14;s22s25s26;d11;d12;d13;d14;s5;s7;s10;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:-1.2415,5.544,0;.4978,6.5457,0;-.3738,7.0473,0;-.3706,5.0413,0;.4944,5.5441,0;-1.2474,6.5495,0;1.3632,7.047,0;3.1128,11.0589,0;1.3662,8.0498,0;3.1051,10.0512,0;2.2419,11.5673,0;2.2342,8.5514,0;3.9819,11.5535,0;.4977,3.5426,0;-.38,8.0501,0;;1.0015,0,0;.4877,9.5587,0;-.3065,.9518,0;1.3133,.9518,0;.493,8.5534,0;1.3634,11.0681,0;1.3633,10.0623,0;2.2341,9.5539,0;-.2116,12.8935,0;1.4187,13.4784,0;.4993,2.5426,0;.5008,1.5426,0;3.9881,12.5535,0;-.369,4.0413,0;.7724,12.7153,0;2.2477,12.5672,0;3.1003,8.0516,0;4.8448,11.0482,0;1.363,4.0439,0;1.3603,5.0439,0;2.2288,6.5463,0;3.968,9.5458,0;1.3669,9.056,0;-2.1135,7.0494,0;-1.6738,5.2927,0;-.872,7.9614,0;-.5518,8.5197,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0044,9.4704,0;.3164,10.0284,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.493,8.0534,0;.8708,10.9824,0;1.7969,10.3113,0;-.3007,12.4015,0;-.1225,13.3855,0;-.7036,12.9826,0;1.0372,13.8015,0;1.8003,13.1552,0;1.7419,13.8599,0;.9993,2.5434,0;-.0007,2.5418,0;3.5566,12.8062,0;4.4226,12.8008,0;-.8017,3.7906,0;1.7934,5.2938,0;2.662,6.7959,0;4.4025,9.7931,0;1.3657,8.556,0;

Duplicates ChEBI177804_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.sdf

Formula	C₂₇H₃₁FN₄O₈
MW	558.56
InChIKey	AKLMFDDQCHURPW-KTWYIXKINA-N
Entry_Date	2023-11-01
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	0.8486
PSA	193.73
MR	143.133
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.30992
PM7_Total_Energy_ev	-7307.14939
PM7_Electronic_Energy_ev	-70019.26068
PM7_Dipole_Debye	5.55155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	502.88
PM7_COSMO_Volue_cubic_ang	615.71
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.6932047872340426
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4-(dimethylamino)-7-fluoro-1,10,11,12~{a}-tetrahydroxy-3,12-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(=C2O)C(=O)C4(C(=C(C(=O)C(C4C3)N(C)C)C(=O)N)O)O)O)NC(=O)CN5CCCC5
Canonical_SMILES	O=C(Nc1cc(F)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)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/h9,11,13,20,34-35,38,40H,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/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
AuxInfo	1/1/N:25,26,16,17,19,20,15,18,1,27,21,3,23,6,4,14,9,2,8,22,5,7,11,12,10,13,24,40,29,30,31,28,35,36,37,32,33,38,34,39/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;d7;d8;s8;s9;s8;;s3;;s16;;s16;s17;s9s15s18;s11;s18s22;s10s12s23;;;s14;s19s20s27;s13;s4s14;s22s25s26;d11;d12;d13;d14;s5;s7;s10;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:-1.2415,5.544,0;.4978,6.5457,0;-.3738,7.0473,0;-.3706,5.0413,0;.4944,5.5441,0;-1.2474,6.5495,0;1.3632,7.047,0;3.1128,11.0589,0;1.3662,8.0498,0;3.1051,10.0512,0;2.2419,11.5673,0;2.2342,8.5514,0;3.9819,11.5535,0;.4977,3.5426,0;-.38,8.0501,0;;1.0015,0,0;.4877,9.5587,0;-.3065,.9518,0;1.3133,.9518,0;.493,8.5534,0;1.3634,11.0681,0;1.3633,10.0623,0;2.2341,9.5539,0;-.2116,12.8935,0;1.4187,13.4784,0;.4993,2.5426,0;.5008,1.5426,0;3.9881,12.5535,0;-.369,4.0413,0;.7724,12.7153,0;2.2477,12.5672,0;3.1003,8.0516,0;4.8448,11.0482,0;1.363,4.0439,0;1.3603,5.0439,0;2.2288,6.5463,0;3.968,9.5458,0;1.3669,9.056,0;-2.1135,7.0494,0;-1.6738,5.2927,0;-.872,7.9614,0;-.5518,8.5197,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0044,9.4704,0;.3164,10.0284,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.493,8.0534,0;.8708,10.9824,0;1.7969,10.3113,0;-.3007,12.4015,0;-.1225,13.3855,0;-.7036,12.9826,0;1.0372,13.8015,0;1.8003,13.1552,0;1.7419,13.8599,0;.9993,2.5434,0;-.0007,2.5418,0;3.5566,12.8062,0;4.4226,12.8008,0;-.8017,3.7906,0;1.7934,5.2938,0;2.662,6.7959,0;4.4025,9.7931,0;1.3657,8.556,0;
Duplicates	ChEBI177804_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177804_p0_t0.sdf