CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4472_s0 (1773)

Formula C₃₄H₃₃NO₁₅

MW 695.63

InChIKey PRUXMUKWYBVNMB-IVYHQVNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.2

logP 1.0888

PSA 269.84

MR 168.457

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -567.33331

PM7_Total_Energy_ev -9237.51112

PM7_Electronic_Energy_ev -97693.26919

PM7_Dipole_Debye 3.97881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -2.1

PM7_COSMO_Area_square_ang 608.81

PM7_COSMO_Volue_cubic_ang 744.76

PM7_Electron_Affinity_ev 2.1

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 4.495476888387824

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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)OC5C(C(C(C(O5)C)O)O)O)O)O)C(=O)c6cc(cc(c6C2=O)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/f/h35,46H

InChI_3D 1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10-,11-,23+,26+,29+,30-,31+,34+/m1/s1

AuxInfo 1/1/N:30,32,31,33,3,2,4,1,14,34,28,15,8,12,7,13,16,11,10,5,6,9,26,19,20,23,18,17,25,27,24,21,22,29,35,41,47,36,37,45,43,42,46,48,38,39,44,49,40,50/E:(46,47)/F:30,32,31,33,3,2,4,1,14,34,28,15,8,12,7,13,16,11,10,5,6,9,26,19,20,23,18,17,25,27,24,21,22,29,35,41,47,36,37,45,43,42,46,48,38,44,39,49,40,50/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;s12;s13s23;;s25;s25;s26;s27;s14;s28;;;s22s32;s21s34;d19;d20;d21;d22;s28s29;s16;s17;s18;s22;s23;s25;s26;s27;s15s33;s24s29;s1;s2;s3;s4;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:2.7109,6.6021,0;6.224,8.5674,0;2.6869,2.5726,0;5.3745,10.0909,0;3.5749,5.0767,0;3.5685,4.0713,0;3.5904,7.0969,0;5.3474,8.0761,0;4.4602,6.5803,0;4.4825,8.5939,0;4.4295,2.5658,0;2.7046,5.5904,0;2.6938,3.5757,0;3.5538,2.0639,0;6.2388,9.5707,0;4.4945,9.6023,0;4.451,5.5743,0;4.4321,3.5671,0;3.6041,8.1037,0;5.3349,7.0734,0;5.294,2.0632,0;7.5286,2.9227,0;1.8269,5.0936,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5486,1.064,0;-1.4725,3.1448,0;7.8906,1.5556,0;7.1294,11.0562,0;7.026,2.0581,0;6.1615,2.5607,0;2.7452,8.6158,0;6.1951,6.5636,0;5.2911,1.0632,0;7.0311,3.7902,0;0,2.0104,0;3.6357,10.1146,0;5.313,5.0674,0;5.3,4.0639,0;8.5286,2.9197,0;.101,4.8045,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.1129,10.0564,0;1.2132,2.441,0;2.2801,6.8558,0;6.6535,8.3114,0;2.2521,2.3257,0;5.3832,10.5908,0;1.6599,5.5649,0;1.3264,4.173,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0486,1.0614,0;3.5461,.564,0;3.0486,1.0665,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.6393,1.1233,0;8.1419,1.9879,0;8.3229,1.3043,0;6.6295,11.0645,0;7.6294,11.048,0;7.1377,11.5561,0;6.7748,1.6259,0;6.163,3.0607,0;3.1991,9.8708,0;5.748,5.3139,0;5.7321,3.8123,0;8.7799,3.352,0;-.2171,5.1903,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI4472_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.sdf

Formula	C₃₄H₃₃NO₁₅
MW	695.63
InChIKey	PRUXMUKWYBVNMB-IVYHQVNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.2
logP	1.0888
PSA	269.84
MR	168.457
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-567.33331
PM7_Total_Energy_ev	-9237.51112
PM7_Electronic_Energy_ev	-97693.26919
PM7_Dipole_Debye	3.97881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-2.1
PM7_COSMO_Area_square_ang	608.81
PM7_COSMO_Volue_cubic_ang	744.76
PM7_Electron_Affinity_ev	2.1
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	4.495476888387824
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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)OC5C(C(C(C(O5)C)O)O)O)O)O)C(=O)c6cc(cc(c6C2=O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/f/h35,46H
InChI_3D	1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10-,11-,23+,26+,29+,30-,31+,34+/m1/s1
AuxInfo	1/1/N:30,32,31,33,3,2,4,1,14,34,28,15,8,12,7,13,16,11,10,5,6,9,26,19,20,23,18,17,25,27,24,21,22,29,35,41,47,36,37,45,43,42,46,48,38,39,44,49,40,50/E:(46,47)/F:30,32,31,33,3,2,4,1,14,34,28,15,8,12,7,13,16,11,10,5,6,9,26,19,20,23,18,17,25,27,24,21,22,29,35,41,47,36,37,45,43,42,46,48,38,44,39,49,40,50/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;s12;s13s23;;s25;s25;s26;s27;s14;s28;;;s22s32;s21s34;d19;d20;d21;d22;s28s29;s16;s17;s18;s22;s23;s25;s26;s27;s15s33;s24s29;s1;s2;s3;s4;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:2.7109,6.6021,0;6.224,8.5674,0;2.6869,2.5726,0;5.3745,10.0909,0;3.5749,5.0767,0;3.5685,4.0713,0;3.5904,7.0969,0;5.3474,8.0761,0;4.4602,6.5803,0;4.4825,8.5939,0;4.4295,2.5658,0;2.7046,5.5904,0;2.6938,3.5757,0;3.5538,2.0639,0;6.2388,9.5707,0;4.4945,9.6023,0;4.451,5.5743,0;4.4321,3.5671,0;3.6041,8.1037,0;5.3349,7.0734,0;5.294,2.0632,0;7.5286,2.9227,0;1.8269,5.0936,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5486,1.064,0;-1.4725,3.1448,0;7.8906,1.5556,0;7.1294,11.0562,0;7.026,2.0581,0;6.1615,2.5607,0;2.7452,8.6158,0;6.1951,6.5636,0;5.2911,1.0632,0;7.0311,3.7902,0;0,2.0104,0;3.6357,10.1146,0;5.313,5.0674,0;5.3,4.0639,0;8.5286,2.9197,0;.101,4.8045,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.1129,10.0564,0;1.2132,2.441,0;2.2801,6.8558,0;6.6535,8.3114,0;2.2521,2.3257,0;5.3832,10.5908,0;1.6599,5.5649,0;1.3264,4.173,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0486,1.0614,0;3.5461,.564,0;3.0486,1.0665,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.6393,1.1233,0;8.1419,1.9879,0;8.3229,1.3043,0;6.6295,11.0645,0;7.6294,11.048,0;7.1377,11.5561,0;6.7748,1.6259,0;6.163,3.0607,0;3.1991,9.8708,0;5.748,5.3139,0;5.7321,3.8123,0;8.7799,3.352,0;-.2171,5.1903,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI4472_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4472_s0.sdf