CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI721_s0 (177)

Formula C₂₇H₂₁NO₁₁

MW 535.46

InChIKey IJJFUQHXTUKIGS-JJHCKALANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 1.934

PSA 221.92

MR 132.767

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.62577

PM7_Total_Energy_ev -7034.95158

PM7_Electronic_Energy_ev -63765.1405

PM7_Dipole_Debye 1.75976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -2.373

PM7_COSMO_Area_square_ang 469.58

PM7_COSMO_Volue_cubic_ang 558.13

PM7_Electron_Affinity_ev 2.373

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -5.895

PM7_Electronigativity_ev 5.895

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 4.93342206132879

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

SMILES c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)NC(C(=O)O)C)O)O)O)O)C(=O)c5cc(cc(c5C2=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/f/h28,38H

InChI_3D 1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/t8-,22+,23+/m1/s1

AuxInfo 1/1/N:25,26,3,2,4,1,14,27,15,13,8,12,7,16,11,10,6,5,9,19,20,24,23,18,17,21,22,28,33,34,29,30,39,38,36,35,31,32,37/E:(38,39)/F:25,26,3,2,4,1,14,27,15,13,8,12,7,16,11,10,6,5,9,19,20,24,23,18,17,21,22,28,33,34,29,30,39,38,36,35,31,37,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;s12;s13s23;s14;;s22s26;s21s27;d19;d20;d21;d22;s15;s16;s17;s18;s22;s23;s24;s1;s2;s3;s4;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;/rC:-3.4581,-3.0572,0;-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-2.5945,-1.5316,0;-1.729,-1.0199,0;-4.3349,-2.5575,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-6.0775,-2.5626,0;-.8808,.4928,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8946,1.4927,0;-2.7811,2.9669,0;-1.7098,-3.0393,0;-.8388,-2.527,0;.8602,.51,0;-1.7949,3.9805,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2027,-4.0637,0;-5.2174,-.0495,0;-.0355,2.0046,0;-3.2691,2.0941,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.2929,3.8259,0;-.5741,-4.3707,0;.1437,-2.3408,0;-3.4541,-3.5572,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-2.0281,-3.4249,0;-.6629,-2.995,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-1.295,3.9874,0;-2.2949,3.9737,0;-1.8018,4.4805,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.7929,3.8191,0;-.7413,-4.8419,0;.47,-2.7197,0;

Duplicates ChEBI721_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.sdf

Formula	C₂₇H₂₁NO₁₁
MW	535.46
InChIKey	IJJFUQHXTUKIGS-JJHCKALANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	1.934
PSA	221.92
MR	132.767
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.62577
PM7_Total_Energy_ev	-7034.95158
PM7_Electronic_Energy_ev	-63765.1405
PM7_Dipole_Debye	1.75976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-2.373
PM7_COSMO_Area_square_ang	469.58
PM7_COSMO_Volue_cubic_ang	558.13
PM7_Electron_Affinity_ev	2.373
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-5.895
PM7_Electronigativity_ev	5.895
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	4.93342206132879
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES	c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)NC(C(=O)O)C)O)O)O)O)C(=O)c5cc(cc(c5C2=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/f/h28,38H
InChI_3D	1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/t8-,22+,23+/m1/s1
AuxInfo	1/1/N:25,26,3,2,4,1,14,27,15,13,8,12,7,16,11,10,6,5,9,19,20,24,23,18,17,21,22,28,33,34,29,30,39,38,36,35,31,32,37/E:(38,39)/F:25,26,3,2,4,1,14,27,15,13,8,12,7,16,11,10,6,5,9,19,20,24,23,18,17,21,22,28,33,34,29,30,39,38,36,35,31,37,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;s12;s13s23;s14;;s22s26;s21s27;d19;d20;d21;d22;s15;s16;s17;s18;s22;s23;s24;s1;s2;s3;s4;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;/rC:-3.4581,-3.0572,0;-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-2.5945,-1.5316,0;-1.729,-1.0199,0;-4.3349,-2.5575,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-6.0775,-2.5626,0;-.8808,.4928,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8946,1.4927,0;-2.7811,2.9669,0;-1.7098,-3.0393,0;-.8388,-2.527,0;.8602,.51,0;-1.7949,3.9805,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2027,-4.0637,0;-5.2174,-.0495,0;-.0355,2.0046,0;-3.2691,2.0941,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.2929,3.8259,0;-.5741,-4.3707,0;.1437,-2.3408,0;-3.4541,-3.5572,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-2.0281,-3.4249,0;-.6629,-2.995,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-1.295,3.9874,0;-2.2949,3.9737,0;-1.8018,4.4805,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.7929,3.8191,0;-.7413,-4.8419,0;.47,-2.7197,0;
Duplicates	ChEBI721_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI721_s0.sdf