CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187613_t1 (102028)

Formula C₃₅H₅₃O₁₀

MW 633.8

InChIKey IARFPBUWFTYALX-QFGCEFNRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 3.5582

PSA 167.66

MR 167.296

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.56995

PM7_Total_Energy_ev -7970.91007

PM7_Electronic_Energy_ev -87339.04578

PM7_Dipole_Debye 41.59899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.993

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 603.87

PM7_COSMO_Volue_cubic_ang 786.27

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 4.993

PM7_Energy_Gap_ev 5.766

PM7_Global_Hardness_ev 2.883

PM7_Global_Softness_ev 0.346860908775581

PM7_Chemical_Potential_ev -2.11

PM7_Electronigativity_ev 2.11

PM7_Back_Donation_Energy_ev -0.72075

PM7_Electrophilicity_ev 0.772129725979882

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-10,13-dimethyl-15,16-dioxo-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES C1(=O)C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C

Canonical_SMILES CC[C@@H](C(=O)C[C@H]([C@@H]1C(=O)C(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C(C)C

InChI 1/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,24-25,28-31,33,39-41H,7-15H2,1-6H3,(H,42,43)/p-1/fC35H53O10/q-1

InChI_3D 1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,24-25,28-31,33,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,24-,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1

AuxInfo 1/1/N:27,29,30,28,26,25,32,6,7,9,8,11,10,31,12,35,33,15,18,34,16,17,5,2,13,1,3,20,19,21,14,4,22,24,23,38,40,36,43,42,44,37,41,45,39/E:(2,3)(42,43)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;s20;s21;s2s10s13;s11s15s17;s23;s24;;;;;s5;s27;s2s28s31;s5s32;s29s30s34;d3;d4;d5;s14s22;d1;s4;s19;s20;s21;s18s22;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;s43;s44;/rC:7.6664,5.8597,0;6.7954,6.3765,0;7.6592,4.8496,0;-1.2132,2.441,0;4.3955,9.258,0;4.1596,2.8652,0;5.0337,3.3612,0;4.1704,5.8837,0;1.5648,4.385,0;5.051,6.3826,0;2.4357,4.8877,0;2.4239,2.8766,0;5.9154,4.8622,0;-.8675,1.5027,0;3.296,3.3692,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9227,5.8721,0;3.3006,4.3747,0;6.787,5.3692,0;4.1655,3.8728,0;3.0699,11.0588,0;6.4438,8.3612,0;2.5946,7.9325,0;1.4391,8.7479,0;5.0354,8.4896,0;3.24,10.0734,0;5.6754,7.7212,0;3.41,9.088,0;2.4246,8.9179,0;8.3612,4.1374,0;-.5734,3.2096,0;4.7409,10.1964,0;0,2.0104,0;8.5372,6.3514,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;7.1197,6.757,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;4.7324,6.768,0;5.375,6.7634,0;2.1158,5.272,0;2.7601,5.2682,0;2.7425,2.4912,0;2.1005,2.4952,0;6.0413,4.3783,0;-1.3597,1.4149,0;2.8648,3.6222,0;5.0441,4.866,0;3.7361,5.1266,0;1.067,3.4686,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;3.9146,3.4404,0;4.4165,4.3053,0;4.598,3.6219,0;3.5627,11.1438,0;2.5772,10.9738,0;2.9849,11.5515,0;6.1238,8.7454,0;6.7638,7.977,0;6.828,8.6812,0;2.1019,7.8475,0;3.0873,8.0175,0;2.6796,7.4398,0;1.3541,9.2406,0;1.5242,8.2552,0;.9464,8.6629,0;4.6512,8.1696,0;5.4196,8.8096,0;2.7473,9.9884,0;3.7327,10.1584,0;5.2912,7.4012,0;3.495,8.5952,0;2.3396,9.4106,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI187613_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.sdf

Formula	C₃₅H₅₃O₁₀
MW	633.8
InChIKey	IARFPBUWFTYALX-QFGCEFNRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	3.5582
PSA	167.66
MR	167.296
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.56995
PM7_Total_Energy_ev	-7970.91007
PM7_Electronic_Energy_ev	-87339.04578
PM7_Dipole_Debye	41.59899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.993
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	603.87
PM7_COSMO_Volue_cubic_ang	786.27
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	4.993
PM7_Energy_Gap_ev	5.766
PM7_Global_Hardness_ev	2.883
PM7_Global_Softness_ev	0.346860908775581
PM7_Chemical_Potential_ev	-2.11
PM7_Electronigativity_ev	2.11
PM7_Back_Donation_Energy_ev	-0.72075
PM7_Electrophilicity_ev	0.772129725979882
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-10,13-dimethyl-15,16-dioxo-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	C1(=O)C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C
Canonical_SMILES	CC[C@@H](C(=O)C[C@H]([C@@H]1C(=O)C(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C(C)C
InChI	1/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,24-25,28-31,33,39-41H,7-15H2,1-6H3,(H,42,43)/p-1/fC35H53O10/q-1
InChI_3D	1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,24-25,28-31,33,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,24-,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1
AuxInfo	1/1/N:27,29,30,28,26,25,32,6,7,9,8,11,10,31,12,35,33,15,18,34,16,17,5,2,13,1,3,20,19,21,14,4,22,24,23,38,40,36,43,42,44,37,41,45,39/E:(2,3)(42,43)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;s20;s21;s2s10s13;s11s15s17;s23;s24;;;;;s5;s27;s2s28s31;s5s32;s29s30s34;d3;d4;d5;s14s22;d1;s4;s19;s20;s21;s18s22;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;s43;s44;/rC:7.6664,5.8597,0;6.7954,6.3765,0;7.6592,4.8496,0;-1.2132,2.441,0;4.3955,9.258,0;4.1596,2.8652,0;5.0337,3.3612,0;4.1704,5.8837,0;1.5648,4.385,0;5.051,6.3826,0;2.4357,4.8877,0;2.4239,2.8766,0;5.9154,4.8622,0;-.8675,1.5027,0;3.296,3.3692,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9227,5.8721,0;3.3006,4.3747,0;6.787,5.3692,0;4.1655,3.8728,0;3.0699,11.0588,0;6.4438,8.3612,0;2.5946,7.9325,0;1.4391,8.7479,0;5.0354,8.4896,0;3.24,10.0734,0;5.6754,7.7212,0;3.41,9.088,0;2.4246,8.9179,0;8.3612,4.1374,0;-.5734,3.2096,0;4.7409,10.1964,0;0,2.0104,0;8.5372,6.3514,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;7.1197,6.757,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;4.7324,6.768,0;5.375,6.7634,0;2.1158,5.272,0;2.7601,5.2682,0;2.7425,2.4912,0;2.1005,2.4952,0;6.0413,4.3783,0;-1.3597,1.4149,0;2.8648,3.6222,0;5.0441,4.866,0;3.7361,5.1266,0;1.067,3.4686,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;3.9146,3.4404,0;4.4165,4.3053,0;4.598,3.6219,0;3.5627,11.1438,0;2.5772,10.9738,0;2.9849,11.5515,0;6.1238,8.7454,0;6.7638,7.977,0;6.828,8.6812,0;2.1019,7.8475,0;3.0873,8.0175,0;2.6796,7.4398,0;1.3541,9.2406,0;1.5242,8.2552,0;.9464,8.6629,0;4.6512,8.1696,0;5.4196,8.8096,0;2.7473,9.9884,0;3.7327,10.1584,0;5.2912,7.4012,0;3.495,8.5952,0;2.3396,9.4106,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI187613_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t1.sdf