CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188504 (102811)

Formula C₃₀H₃₁N₃O₉

MW 577.59

InChIKey SXYBMDDRWJBXBI-WBGHFXQHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.47

logP 3.3554

PSA 186.68

MR 149.695

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.25721

PM7_Total_Energy_ev -7320.28681

PM7_Electronic_Energy_ev -76431.44825

PM7_Dipole_Debye 5.30351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 519.23

PM7_COSMO_Volue_cubic_ang 665.48

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.5019845127542024

OPENEYE_Name ~{N}-[2-[(5~{R},6~{S},6~{a}~{S},12~{a}~{R})-6,6~{a}-diacetamido-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-6,12~{a}-dihydro-5~{H}-benzo[a]oxanthren-9-yl]ethyl]acetamide

SMILES c1cc(c(cc1C2c3cc(c(cc3C4C(C2NC(=O)C)(Oc5cc(ccc5O4)CCNC(=O)C)NC(=O)C)O)O)O)O

Canonical_SMILES CC(=O)N[C@H]1[C@H](c2ccc(c(c2)O)O)c2cc(O)c(cc2[C@@H]2[C@@]1(NC(=O)C)Oc1cc(CCNC(=O)C)ccc1O2)O

InChI 1/C30H31N3O9/c1-14(34)31-9-8-17-4-7-25-26(10-17)42-30(33-16(3)36)28(32-15(2)35)27(18-5-6-21(37)22(38)11-18)19-12-23(39)24(40)13-20(19)29(30)41-25/h4-7,10-13,27-29,37-40H,8-9H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/f/h31-33H

InChI_3D 1S/C30H31N3O9/c1-14(34)31-9-8-17-4-7-25-26(10-17)42-30(33-16(3)36)28(32-15(2)35)27(18-5-6-21(37)22(38)11-18)19-12-23(39)24(40)13-20(19)29(30)41-25/h4-7,10-13,27-29,37-40H,8-9H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t27-,28+,29-,30+/m1/s1

AuxInfo 1/1/N:28,26,27,2,1,4,3,29,30,8,5,6,7,21,19,20,12,9,10,11,15,16,17,18,13,14,22,24,23,25,33,31,32,36,34,35,39,40,41,42,37,38/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d5;d6;d7s10;s2d8;s3;s8d13;s4;s5d15;s6;s7d17;;;;s9s10;s11;s22;s23s24;s19;s20;s21;s12;s29;s19s24;s20s25;s21s30;d19;d20;d21;s13s23;s14s25;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s39;s40;s41;s42;/rC:1.1806,-1.2872,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;2.1661,-1.1173,0;1.4703,-2.9979,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;.8295,-2.2235,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;2.807,-1.8917,0;2.4624,-2.836,0;;-.874,.5136,0;-1.0029,-5.2949,0;-3.5119,-4.7511,0;-9.5783,-3.5051,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-.3651,-6.0651,0;-3.5166,-5.7511,0;-10.4436,-4.0064,0;-6.9809,-3.0014,0;-7.8462,-3.5027,0;-.6548,-4.3574,0;-2.6436,-4.2551,0;-8.7115,-4.0039,0;-1.9888,-5.4622,0;-4.3756,-4.2471,0;-9.5797,-2.5051,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;3.7924,-1.7219,0;3.0999,-3.6063,0;.8705,.4921,0;-.8652,1.5136,0;.8618,-.902,0;-6.5493,-1.2427,0;-5.2449,-.4818,0;2.3396,-.6484,0;1.2948,-3.4661,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-2.0945,-3.3908,0;.02,-5.7461,0;-.7502,-6.384,0;-.0462,-6.4502,0;-4.0166,-5.7487,0;-3.0166,-5.7534,0;-3.5189,-6.251,0;-10.6942,-3.5737,0;-10.193,-4.439,0;-10.8762,-4.257,0;-7.2315,-2.5688,0;-6.7303,-3.4341,0;-8.0968,-3.07,0;-7.5956,-3.9353,0;-.1619,-4.2738,0;-2.2118,-4.5071,0;-8.7108,-4.5039,0;3.9653,-1.2527,0;3.5929,-3.5229,0;.8751,.9921,0;-1.296,1.7673,0;

Duplicates ChEBI188504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.sdf

Formula	C₃₀H₃₁N₃O₉
MW	577.59
InChIKey	SXYBMDDRWJBXBI-WBGHFXQHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.47
logP	3.3554
PSA	186.68
MR	149.695
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.25721
PM7_Total_Energy_ev	-7320.28681
PM7_Electronic_Energy_ev	-76431.44825
PM7_Dipole_Debye	5.30351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	519.23
PM7_COSMO_Volue_cubic_ang	665.48
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.5019845127542024
OPENEYE_Name	~{N}-[2-[(5~{R},6~{S},6~{a}~{S},12~{a}~{R})-6,6~{a}-diacetamido-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-6,12~{a}-dihydro-5~{H}-benzo[a]oxanthren-9-yl]ethyl]acetamide
SMILES	c1cc(c(cc1C2c3cc(c(cc3C4C(C2NC(=O)C)(Oc5cc(ccc5O4)CCNC(=O)C)NC(=O)C)O)O)O)O
Canonical_SMILES	CC(=O)N[C@H]1[C@H](c2ccc(c(c2)O)O)c2cc(O)c(cc2[C@@H]2[C@@]1(NC(=O)C)Oc1cc(CCNC(=O)C)ccc1O2)O
InChI	1/C30H31N3O9/c1-14(34)31-9-8-17-4-7-25-26(10-17)42-30(33-16(3)36)28(32-15(2)35)27(18-5-6-21(37)22(38)11-18)19-12-23(39)24(40)13-20(19)29(30)41-25/h4-7,10-13,27-29,37-40H,8-9H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/f/h31-33H
InChI_3D	1S/C30H31N3O9/c1-14(34)31-9-8-17-4-7-25-26(10-17)42-30(33-16(3)36)28(32-15(2)35)27(18-5-6-21(37)22(38)11-18)19-12-23(39)24(40)13-20(19)29(30)41-25/h4-7,10-13,27-29,37-40H,8-9H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t27-,28+,29-,30+/m1/s1
AuxInfo	1/1/N:28,26,27,2,1,4,3,29,30,8,5,6,7,21,19,20,12,9,10,11,15,16,17,18,13,14,22,24,23,25,33,31,32,36,34,35,39,40,41,42,37,38/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d5;d6;d7s10;s2d8;s3;s8d13;s4;s5d15;s6;s7d17;;;;s9s10;s11;s22;s23s24;s19;s20;s21;s12;s29;s19s24;s20s25;s21s30;d19;d20;d21;s13s23;s14s25;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s39;s40;s41;s42;/rC:1.1806,-1.2872,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;2.1661,-1.1173,0;1.4703,-2.9979,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;.8295,-2.2235,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;2.807,-1.8917,0;2.4624,-2.836,0;;-.874,.5136,0;-1.0029,-5.2949,0;-3.5119,-4.7511,0;-9.5783,-3.5051,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-.3651,-6.0651,0;-3.5166,-5.7511,0;-10.4436,-4.0064,0;-6.9809,-3.0014,0;-7.8462,-3.5027,0;-.6548,-4.3574,0;-2.6436,-4.2551,0;-8.7115,-4.0039,0;-1.9888,-5.4622,0;-4.3756,-4.2471,0;-9.5797,-2.5051,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;3.7924,-1.7219,0;3.0999,-3.6063,0;.8705,.4921,0;-.8652,1.5136,0;.8618,-.902,0;-6.5493,-1.2427,0;-5.2449,-.4818,0;2.3396,-.6484,0;1.2948,-3.4661,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-2.0945,-3.3908,0;.02,-5.7461,0;-.7502,-6.384,0;-.0462,-6.4502,0;-4.0166,-5.7487,0;-3.0166,-5.7534,0;-3.5189,-6.251,0;-10.6942,-3.5737,0;-10.193,-4.439,0;-10.8762,-4.257,0;-7.2315,-2.5688,0;-6.7303,-3.4341,0;-8.0968,-3.07,0;-7.5956,-3.9353,0;-.1619,-4.2738,0;-2.2118,-4.5071,0;-8.7108,-4.5039,0;3.9653,-1.2527,0;3.5929,-3.5229,0;.8751,.9921,0;-1.296,1.7673,0;
Duplicates	ChEBI188504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188504.sdf