CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32096_p0 (10032)

Formula C₂₈H₃₁NO₁₁

MW 557.55

InChIKey CADJZGPRUYOSGU-UHFFFAOYNA-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 2

Chiral_Centers 7

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.21

logP 1.9613

PSA 206.07

MR 137.73

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.55119

PM7_Total_Energy_ev -7292.76228

PM7_Electronic_Energy_ev -74171.05555

PM7_Dipole_Debye 4.94047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -2.281

PM7_COSMO_Area_square_ang 481.03

PM7_COSMO_Volue_cubic_ang 617.03

PM7_Electron_Affinity_ev 2.281

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -5.7815

PM7_Electronigativity_ev 5.7815

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 4.774423975146408

OPENEYE_Name methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)O)N)O)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2

InChI 1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3

InChI_3D 1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1

AuxInfo 1/0/N:26,25,27,28,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,29,34,37,30,31,36,35,32,38,39,33,40/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;;s24s26;s20;d13;d14;d15;s22s23;s10;s11;s12;s21;s24;s15s27;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-6.3083,1.8386,0;-2.8375,2.1593,0;-.8675,.4975,0;-4.5869,2.1533,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-5.4856,4.7623,0;-7.9396,2.4207,0;-4.8409,3.9978,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-6.6444,.8967,0;0,2.0104,0;-4.5378,-3.8707,0;-6.974,1.4954,0;-2.8239,-.848,0;2.5912,.7997,0;-2.5921,4.0042,0;-6.9559,2.6006,0;-1.852,1.3271,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7598,2.6225,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.8678,4.4399,0;-5.1034,5.0846,0;-5.808,5.1445,0;-8.0295,2.9126,0;-7.8497,1.9289,0;-8.4315,2.3308,0;-5.2231,3.6755,0;-4.4587,4.3202,0;1.6161,-1.2553,0;.9521,-1.8113,0;-4.1069,-3.617,0;-7.4044,1.2409,0;-2.3931,-.5942,0;2.9122,.4164,0;-2.7646,4.4735,0;

Duplicates ChEBI32096_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.sdf

Formula	C₂₈H₃₁NO₁₁
MW	557.55
InChIKey	CADJZGPRUYOSGU-UHFFFAOYNA-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	2
Chiral_Centers	7
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.21
logP	1.9613
PSA	206.07
MR	137.73
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.55119
PM7_Total_Energy_ev	-7292.76228
PM7_Electronic_Energy_ev	-74171.05555
PM7_Dipole_Debye	4.94047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-2.281
PM7_COSMO_Area_square_ang	481.03
PM7_COSMO_Volue_cubic_ang	617.03
PM7_Electron_Affinity_ev	2.281
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-5.7815
PM7_Electronigativity_ev	5.7815
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	4.774423975146408
OPENEYE_Name	methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)O)N)O)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2
InChI	1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3
InChI_3D	1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1
AuxInfo	1/0/N:26,25,27,28,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,29,34,37,30,31,36,35,32,38,39,33,40/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;;s24s26;s20;d13;d14;d15;s22s23;s10;s11;s12;s21;s24;s15s27;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-6.3083,1.8386,0;-2.8375,2.1593,0;-.8675,.4975,0;-4.5869,2.1533,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-5.4856,4.7623,0;-7.9396,2.4207,0;-4.8409,3.9978,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-6.6444,.8967,0;0,2.0104,0;-4.5378,-3.8707,0;-6.974,1.4954,0;-2.8239,-.848,0;2.5912,.7997,0;-2.5921,4.0042,0;-6.9559,2.6006,0;-1.852,1.3271,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7598,2.6225,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.8678,4.4399,0;-5.1034,5.0846,0;-5.808,5.1445,0;-8.0295,2.9126,0;-7.8497,1.9289,0;-8.4315,2.3308,0;-5.2231,3.6755,0;-4.4587,4.3202,0;1.6161,-1.2553,0;.9521,-1.8113,0;-4.1069,-3.617,0;-7.4044,1.2409,0;-2.3931,-.5942,0;2.9122,.4164,0;-2.7646,4.4735,0;
Duplicates	ChEBI32096_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32096_p0.sdf