CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32280 (10200)

Formula C₃₇H₄₄O₁₃

MW 696.75

InChIKey RVYIFZVNJLDNAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.81

logP 2.4104

PSA 198.51

MR 174.886

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.50254

PM7_Total_Energy_ev -8978.01395

PM7_Electronic_Energy_ev -93458.02124

PM7_Dipole_Debye 7.06773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 652.62

PM7_COSMO_Volue_cubic_ang 794.6

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.59

PM7_Electronigativity_ev 5.59

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 4.045585189021232

OPENEYE_Name (3~{R})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)OC7CC(C(C(O7)C)O)O)C3=O)C(=O)CC(C2)(C)O

Canonical_SMILES O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O

InChI 1/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3

InChI_3D 1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1

AuxInfo 1/0/N:34,36,35,37,3,1,4,2,18,19,21,20,16,17,28,30,29,10,11,5,6,25,15,23,22,24,31,32,8,7,9,27,26,12,13,14,33,45,40,47,46,44,38,39,48,41,42,43,49,50/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s18;;;s11s20;s18;s20;s21;s24;s25;s23;s26;s27;s19;s21;s16s17;s28;s29;s30;s33;d13;d14;d15;s22s29;s28s31;s30s32;s12;s25;s26;s27;s33;s23s32;s24s31;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s44;s45;s46;s47;s48;/rC:-9.2945,-2.3417,0;-5.3323,-1.6483,0;-9.6421,-3.2853,0;-4.9962,-.6971,0;-8.3086,-2.169,0;-6.3263,-1.821,0;-7.6627,-2.9407,0;-8.0025,-3.8851,0;-6.9741,-1.0477,0;-9.0017,-4.0567,0;-5.6473,.0735,0;-6.6347,-.1071,0;-6.6666,-2.7679,0;-7.9624,-1.2212,0;-7.3521,-4.6592,0;-9.3505,-5.0028,0;-7.7056,-5.6117,0;;-.8675,.4975,0;-4.4379,.5148,0;3.5732,-.0328,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-3.5748,2.0199,0;5.3082,-.0379,0;.8675,1.5027,0;-4.4468,2.5199,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;-8.7047,-5.7835,0;1.2132,2.441,0;-5.5703,3.8616,0;5.6596,1.9046,0;-8.1146,-7.431,0;-6.0233,-3.5336,0;-8.6044,-.4545,0;-6.3668,-4.4884,0;-5.3188,2.0199,0;0,2.0104,0;4.4452,1.4776,0;-7.281,.656,0;5.5589,-1.8778,0;-2.9795,3.6655,0;7.0328,.2593,0;-10.2255,-6.6493,0;2.5912,.7997,0;-1.852,1.3271,0;-9.6149,-1.9578,0;-5.0096,-2.0302,0;-10.1349,-3.3699,0;-4.5043,-.6071,0;-9.6743,-5.3838,0;-9.7823,-4.7505,0;-7.2137,-5.7013,0;-7.7081,-6.1117,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;3.4018,-.5025,0;3.081,.055,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-3.0823,1.9335,0;5.4769,-.5085,0;1.3597,1.4149,0;-4.1258,2.9032,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-7.6439,-7.2624,0;-8.5853,-7.5996,0;-7.946,-7.9017,0;-7.773,.567,0;5.3861,-2.347,0;-2.4873,3.7533,0;7.3527,-.125,0;-10.2285,-7.1493,0;

Duplicates ChEBI32280

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.sdf

Formula	C₃₇H₄₄O₁₃
MW	696.75
InChIKey	RVYIFZVNJLDNAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.81
logP	2.4104
PSA	198.51
MR	174.886
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.50254
PM7_Total_Energy_ev	-8978.01395
PM7_Electronic_Energy_ev	-93458.02124
PM7_Dipole_Debye	7.06773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	652.62
PM7_COSMO_Volue_cubic_ang	794.6
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.59
PM7_Electronigativity_ev	5.59
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	4.045585189021232
OPENEYE_Name	(3~{R})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)OC7CC(C(C(O7)C)O)O)C3=O)C(=O)CC(C2)(C)O
Canonical_SMILES	O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O
InChI	1/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3
InChI_3D	1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1
AuxInfo	1/0/N:34,36,35,37,3,1,4,2,18,19,21,20,16,17,28,30,29,10,11,5,6,25,15,23,22,24,31,32,8,7,9,27,26,12,13,14,33,45,40,47,46,44,38,39,48,41,42,43,49,50/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s18;;;s11s20;s18;s20;s21;s24;s25;s23;s26;s27;s19;s21;s16s17;s28;s29;s30;s33;d13;d14;d15;s22s29;s28s31;s30s32;s12;s25;s26;s27;s33;s23s32;s24s31;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s44;s45;s46;s47;s48;/rC:-9.2945,-2.3417,0;-5.3323,-1.6483,0;-9.6421,-3.2853,0;-4.9962,-.6971,0;-8.3086,-2.169,0;-6.3263,-1.821,0;-7.6627,-2.9407,0;-8.0025,-3.8851,0;-6.9741,-1.0477,0;-9.0017,-4.0567,0;-5.6473,.0735,0;-6.6347,-.1071,0;-6.6666,-2.7679,0;-7.9624,-1.2212,0;-7.3521,-4.6592,0;-9.3505,-5.0028,0;-7.7056,-5.6117,0;;-.8675,.4975,0;-4.4379,.5148,0;3.5732,-.0328,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-3.5748,2.0199,0;5.3082,-.0379,0;.8675,1.5027,0;-4.4468,2.5199,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;-8.7047,-5.7835,0;1.2132,2.441,0;-5.5703,3.8616,0;5.6596,1.9046,0;-8.1146,-7.431,0;-6.0233,-3.5336,0;-8.6044,-.4545,0;-6.3668,-4.4884,0;-5.3188,2.0199,0;0,2.0104,0;4.4452,1.4776,0;-7.281,.656,0;5.5589,-1.8778,0;-2.9795,3.6655,0;7.0328,.2593,0;-10.2255,-6.6493,0;2.5912,.7997,0;-1.852,1.3271,0;-9.6149,-1.9578,0;-5.0096,-2.0302,0;-10.1349,-3.3699,0;-4.5043,-.6071,0;-9.6743,-5.3838,0;-9.7823,-4.7505,0;-7.2137,-5.7013,0;-7.7081,-6.1117,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;3.4018,-.5025,0;3.081,.055,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-3.0823,1.9335,0;5.4769,-.5085,0;1.3597,1.4149,0;-4.1258,2.9032,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-7.6439,-7.2624,0;-8.5853,-7.5996,0;-7.946,-7.9017,0;-7.773,.567,0;5.3861,-2.347,0;-2.4873,3.7533,0;7.3527,-.125,0;-10.2285,-7.1493,0;
Duplicates	ChEBI32280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32280.sdf