CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187613_t0 (102027)

Formula C₃₅H₅₄O₁₀

MW 634.81

InChIKey NRXAOKUYKSNYAW-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.185

PSA 170.82

MR 168.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.25105

PM7_Total_Energy_ev -7982.78599

PM7_Electronic_Energy_ev -87758.59526

PM7_Dipole_Debye 2.33469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 608.91

PM7_COSMO_Volue_cubic_ang 792.34

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.5605474468551392

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

SMILES C1(=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)O

Canonical_SMILES CC[C@@H](C(=O)C[C@H](C1=C(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/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/f/h42H

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/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,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:27,29,30,28,26,25,32,6,7,9,8,11,10,31,12,35,33,15,18,34,16,17,5,2,13,1,3,20,19,21,14,4,22,24,23,38,40,36,43,42,44,41,37,45,39/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;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;s1;s4;s19;s20;s21;s18s22;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;s40;s41;s42;s43;s44;/rC:7.6664,5.8597,0;6.7954,6.3765,0;7.6592,4.8496,0;-1.2132,2.441,0;6.8125,9.3765,0;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;6.9593,11.6077,0;7.8011,7.3708,0;4.5813,9.5232,0;4.2231,10.8913,0;6.8068,8.3765,0;6.4543,10.7446,0;6.8011,7.3765,0;5.9494,9.8814,0;5.0862,10.3864,0;8.3612,4.1374,0;-.5734,3.2096,0;7.6814,9.8715,0;0,2.0104,0;9.1903,6.7202,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;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;6.5277,11.8602,0;7.3909,11.3552,0;7.2118,12.0393,0;7.8039,7.8708,0;7.7982,6.8708,0;8.3011,7.3679,0;5.0129,9.2707,0;4.1497,9.7757,0;4.3288,9.0916,0;3.9706,10.4597,0;4.4756,11.3229,0;3.7915,11.1438,0;7.3068,8.3736,0;6.3068,8.3793,0;6.8859,10.4921,0;6.0228,10.997,0;6.3011,7.3794,0;5.6969,9.4498,0;5.3387,10.8179,0;9.6209,6.4661,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI187613_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.sdf

Formula	C₃₅H₅₄O₁₀
MW	634.81
InChIKey	NRXAOKUYKSNYAW-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.185
PSA	170.82
MR	168.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.25105
PM7_Total_Energy_ev	-7982.78599
PM7_Electronic_Energy_ev	-87758.59526
PM7_Dipole_Debye	2.33469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	608.91
PM7_COSMO_Volue_cubic_ang	792.34
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.5605474468551392
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1(=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)O
Canonical_SMILES	CC[C@@H](C(=O)C[C@H](C1=C(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/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/f/h42H
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/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,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:27,29,30,28,26,25,32,6,7,9,8,11,10,31,12,35,33,15,18,34,16,17,5,2,13,1,3,20,19,21,14,4,22,24,23,38,40,36,43,42,44,41,37,45,39/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;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;s1;s4;s19;s20;s21;s18s22;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;s40;s41;s42;s43;s44;/rC:7.6664,5.8597,0;6.7954,6.3765,0;7.6592,4.8496,0;-1.2132,2.441,0;6.8125,9.3765,0;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;6.9593,11.6077,0;7.8011,7.3708,0;4.5813,9.5232,0;4.2231,10.8913,0;6.8068,8.3765,0;6.4543,10.7446,0;6.8011,7.3765,0;5.9494,9.8814,0;5.0862,10.3864,0;8.3612,4.1374,0;-.5734,3.2096,0;7.6814,9.8715,0;0,2.0104,0;9.1903,6.7202,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;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;6.5277,11.8602,0;7.3909,11.3552,0;7.2118,12.0393,0;7.8039,7.8708,0;7.7982,6.8708,0;8.3011,7.3679,0;5.0129,9.2707,0;4.1497,9.7757,0;4.3288,9.0916,0;3.9706,10.4597,0;4.4756,11.3229,0;3.7915,11.1438,0;7.3068,8.3736,0;6.3068,8.3793,0;6.8859,10.4921,0;6.0228,10.997,0;6.3011,7.3794,0;5.6969,9.4498,0;5.3387,10.8179,0;9.6209,6.4661,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI187613_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187613_t0.sdf