CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2270_s0 (520)

Formula C₂₉H₂₅NO₁₂

MW 579.52

InChIKey GRWBRZRHHYOYGA-DEUHMTTBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.22

logP 2.2456

PSA 220.15

MR 143.728

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.7191

PM7_Total_Energy_ev -7628.89871

PM7_Electronic_Energy_ev -73284.96106

PM7_Dipole_Debye 5.72802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -2.159

PM7_COSMO_Area_square_ang 510.18

PM7_COSMO_Volue_cubic_ang 612.57

PM7_Electron_Affinity_ev 2.159

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -5.6825

PM7_Electronigativity_ev 5.6825

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 4.582206080601675

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

SMILES c1c2c(c(cc1OC)O)C(=O)c3c(c(c-4c(c3OC)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)O)O)O)C2=O

Canonical_SMILES COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)OC)O)c(O)c(c(c3)C)C(=O)N[C@@H](C(=O)O)C

InChI 1/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/f/h30,39H

InChI_3D 1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9-,22+,26+/m1/s1

AuxInfo 1/1/N:25,26,27,28,2,1,3,13,29,14,11,6,15,10,7,4,5,8,12,9,19,23,17,20,16,24,18,21,22,30,35,31,39,37,32,36,40,33,34,38,41,42/E:(39,40)/F:25,26,27,28,2,1,3,13,29,14,11,6,15,10,7,4,5,8,12,9,19,23,17,20,16,24,18,21,22,30,35,31,39,37,32,36,40,33,38,34,41,42/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;s11;s12s23;s13;;;;s22s26;s21s29;d19;d20;d21;d22;s15;s16;s17;s22;s23;s24;s14s27;s18s28;s1;s2;s3;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s35;s36;s37;s38;s39;s40;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-2.7811,2.9669,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-1.7949,3.9805,0;-9.5507,-1.5593,0;-2.574,-5.3002,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-3.2691,2.0941,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.2929,3.8259,0;.1437,-2.3408,0;-.5741,-4.3707,0;-8.6847,-1.0591,0;-3.444,-4.8071,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.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;-9.3006,-1.9923,0;-9.8008,-1.1263,0;-9.9836,-1.8094,0;-2.8205,-5.7352,0;-2.3275,-4.8652,0;-2.139,-5.5467,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.7929,3.8191,0;.47,-2.7197,0;-.7413,-4.8419,0;

Duplicates ChEBI2270_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.sdf

Formula	C₂₉H₂₅NO₁₂
MW	579.52
InChIKey	GRWBRZRHHYOYGA-DEUHMTTBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.22
logP	2.2456
PSA	220.15
MR	143.728
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.7191
PM7_Total_Energy_ev	-7628.89871
PM7_Electronic_Energy_ev	-73284.96106
PM7_Dipole_Debye	5.72802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-2.159
PM7_COSMO_Area_square_ang	510.18
PM7_COSMO_Volue_cubic_ang	612.57
PM7_Electron_Affinity_ev	2.159
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-5.6825
PM7_Electronigativity_ev	5.6825
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	4.582206080601675
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES	c1c2c(c(cc1OC)O)C(=O)c3c(c(c-4c(c3OC)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)O)O)O)C2=O
Canonical_SMILES	COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)OC)O)c(O)c(c(c3)C)C(=O)N[C@@H](C(=O)O)C
InChI	1/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/f/h30,39H
InChI_3D	1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9-,22+,26+/m1/s1
AuxInfo	1/1/N:25,26,27,28,2,1,3,13,29,14,11,6,15,10,7,4,5,8,12,9,19,23,17,20,16,24,18,21,22,30,35,31,39,37,32,36,40,33,34,38,41,42/E:(39,40)/F:25,26,27,28,2,1,3,13,29,14,11,6,15,10,7,4,5,8,12,9,19,23,17,20,16,24,18,21,22,30,35,31,39,37,32,36,40,33,38,34,41,42/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;s11;s12s23;s13;;;;s22s26;s21s29;d19;d20;d21;d22;s15;s16;s17;s22;s23;s24;s14s27;s18s28;s1;s2;s3;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s35;s36;s37;s38;s39;s40;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-2.7811,2.9669,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-1.7949,3.9805,0;-9.5507,-1.5593,0;-2.574,-5.3002,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-3.2691,2.0941,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.2929,3.8259,0;.1437,-2.3408,0;-.5741,-4.3707,0;-8.6847,-1.0591,0;-3.444,-4.8071,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.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;-9.3006,-1.9923,0;-9.8008,-1.1263,0;-9.9836,-1.8094,0;-2.8205,-5.7352,0;-2.3275,-4.8652,0;-2.139,-5.5467,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.7929,3.8191,0;.47,-2.7197,0;-.7413,-4.8419,0;
Duplicates	ChEBI2270_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2270_s0.sdf