CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189931 (104044)

Formula C₃₅H₅₄O₁₁

MW 650.8

InChIKey NTSBMKIZRSBFTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.43

logP 2.3371

PSA 164.37

MR 166.039

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.32995

PM7_Total_Energy_ev -8277.58321

PM7_Electronic_Energy_ev -92081.91701

PM7_Dipole_Debye 10.94602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 597.43

PM7_COSMO_Volue_cubic_ang 780.6

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 2.4956317340922953

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)C)O)C)O

Canonical_SMILES O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O

InChI 1/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3

InChI_3D 1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1

AuxInfo 1/0/N:32,33,34,35,6,7,8,5,9,10,1,11,12,13,14,4,25,26,2,16,19,15,17,18,21,22,20,3,28,27,23,24,29,30,31,41,42,40,36,43,44,37,38,39,45,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;;s2s5;s6s11;s7;s12s17;s8s11;s12;s13;s14;s21;s22;s23;s24;s13;s14;s9s16s18;s15s20;s10s17s30;s25;s26;s29;s30;d3;s3s4;s25s27;s26s28;s20;s21;s22;s23;s31;s19s28;s24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s40;s41;s42;s43;s44;/rC:-16.1266,5.6454,0;-15.1282,5.7243,0;-16.5071,6.5701,0;-14.8923,6.6976,0;-14.864,3.8756,0;-11.3572,.8811,0;-12.2313,1.3772,0;-8.7624,2.4009,0;-9.6333,2.9037,0;-14.8568,2.8656,0;-9.6215,.8925,0;-11.368,3.8996,0;-.8675,.4975,0;-5.3098,1.0147,0;-13.9929,4.3925,0;-10.4936,1.3851,0;-12.2383,2.3819,0;-11.3666,2.8923,0;-8.7565,1.3953,0;-12.2485,4.3985,0;;-4.4408,.5198,0;.8675,.4975,0;-3.5748,1.0198,0;.8675,1.5027,0;-3.5777,2.025,0;-.8675,1.5027,0;-5.3127,2.0199,0;-10.4982,2.3907,0;-13.1203,3.8881,0;-13.113,2.8781,0;1.2132,2.441,0;-2.9775,3.6689,0;-9.6281,1.8978,0;-13.9846,3.3852,0;-17.4796,6.8029,0;-15.7488,7.2227,0;0,2.0104,0;-4.4467,2.5302,0;-11.1337,5.7474,0;1.1236,-1.3417,0;-3.3133,-.8186,0;2.5912,.7997,0;-13.5534,1.1844,0;-7.0346,1.7076,0;-1.852,1.3271,0;-16.3883,5.2194,0;-14.6767,7.1488,0;-14.4212,6.53,0;-15.0399,4.3437,0;-15.3556,3.7845,0;-11.6762,.496,0;-11.0337,.4999,0;-12.7243,1.4605,0;-12.3989,.9061,0;-8.2697,2.316,0;-8.5924,2.8711,0;-9.3134,3.2879,0;-9.9577,3.2842,0;-15.3568,2.862,0;-14.8532,2.3656,0;-9.9401,.5071,0;-9.2981,.5111,0;-10.8753,3.8145,0;-11.1997,4.3704,0;-1.0376,.0273,0;-1.36,.5838,0;-5.4785,.5441,0;-5.8025,1.0997,0;-13.6729,4.7767,0;-10.9278,1.6331,0;-12.2417,2.8819,0;-11.3651,2.3923,0;-8.5837,.9261,0;-12.5725,4.7793,0;-.321,-.3833,0;-4.7607,.1355,0;1.0376,.0273,0;-3.4033,.5502,0;1.3597,1.4149,0;-3.0852,1.9387,0;-1.0404,1.9719,0;-5.487,2.4886,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5079,3.4974,0;-3.4472,3.8404,0;-2.8061,4.1386,0;-9.8746,1.4627,0;-9.1931,1.6513,0;-9.3817,2.3328,0;-14.236,3.8174,0;-13.7331,2.953,0;-14.4168,3.1337,0;-11.3082,6.216,0;.9521,-1.8113,0;-3.4834,-1.2887,0;2.9122,.4164,0;-14.0354,1.0514,0;

Duplicates ChEBI189931

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.sdf

Formula	C₃₅H₅₄O₁₁
MW	650.8
InChIKey	NTSBMKIZRSBFTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.43
logP	2.3371
PSA	164.37
MR	166.039
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.32995
PM7_Total_Energy_ev	-8277.58321
PM7_Electronic_Energy_ev	-92081.91701
PM7_Dipole_Debye	10.94602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	597.43
PM7_COSMO_Volue_cubic_ang	780.6
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	2.4956317340922953
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)C)O)C)O
Canonical_SMILES	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI	1/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3
InChI_3D	1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
AuxInfo	1/0/N:32,33,34,35,6,7,8,5,9,10,1,11,12,13,14,4,25,26,2,16,19,15,17,18,21,22,20,3,28,27,23,24,29,30,31,41,42,40,36,43,44,37,38,39,45,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;;s2s5;s6s11;s7;s12s17;s8s11;s12;s13;s14;s21;s22;s23;s24;s13;s14;s9s16s18;s15s20;s10s17s30;s25;s26;s29;s30;d3;s3s4;s25s27;s26s28;s20;s21;s22;s23;s31;s19s28;s24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s40;s41;s42;s43;s44;/rC:-16.1266,5.6454,0;-15.1282,5.7243,0;-16.5071,6.5701,0;-14.8923,6.6976,0;-14.864,3.8756,0;-11.3572,.8811,0;-12.2313,1.3772,0;-8.7624,2.4009,0;-9.6333,2.9037,0;-14.8568,2.8656,0;-9.6215,.8925,0;-11.368,3.8996,0;-.8675,.4975,0;-5.3098,1.0147,0;-13.9929,4.3925,0;-10.4936,1.3851,0;-12.2383,2.3819,0;-11.3666,2.8923,0;-8.7565,1.3953,0;-12.2485,4.3985,0;;-4.4408,.5198,0;.8675,.4975,0;-3.5748,1.0198,0;.8675,1.5027,0;-3.5777,2.025,0;-.8675,1.5027,0;-5.3127,2.0199,0;-10.4982,2.3907,0;-13.1203,3.8881,0;-13.113,2.8781,0;1.2132,2.441,0;-2.9775,3.6689,0;-9.6281,1.8978,0;-13.9846,3.3852,0;-17.4796,6.8029,0;-15.7488,7.2227,0;0,2.0104,0;-4.4467,2.5302,0;-11.1337,5.7474,0;1.1236,-1.3417,0;-3.3133,-.8186,0;2.5912,.7997,0;-13.5534,1.1844,0;-7.0346,1.7076,0;-1.852,1.3271,0;-16.3883,5.2194,0;-14.6767,7.1488,0;-14.4212,6.53,0;-15.0399,4.3437,0;-15.3556,3.7845,0;-11.6762,.496,0;-11.0337,.4999,0;-12.7243,1.4605,0;-12.3989,.9061,0;-8.2697,2.316,0;-8.5924,2.8711,0;-9.3134,3.2879,0;-9.9577,3.2842,0;-15.3568,2.862,0;-14.8532,2.3656,0;-9.9401,.5071,0;-9.2981,.5111,0;-10.8753,3.8145,0;-11.1997,4.3704,0;-1.0376,.0273,0;-1.36,.5838,0;-5.4785,.5441,0;-5.8025,1.0997,0;-13.6729,4.7767,0;-10.9278,1.6331,0;-12.2417,2.8819,0;-11.3651,2.3923,0;-8.5837,.9261,0;-12.5725,4.7793,0;-.321,-.3833,0;-4.7607,.1355,0;1.0376,.0273,0;-3.4033,.5502,0;1.3597,1.4149,0;-3.0852,1.9387,0;-1.0404,1.9719,0;-5.487,2.4886,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5079,3.4974,0;-3.4472,3.8404,0;-2.8061,4.1386,0;-9.8746,1.4627,0;-9.1931,1.6513,0;-9.3817,2.3328,0;-14.236,3.8174,0;-13.7331,2.953,0;-14.4168,3.1337,0;-11.3082,6.216,0;.9521,-1.8113,0;-3.4834,-1.2887,0;2.9122,.4164,0;-14.0354,1.0514,0;
Duplicates	ChEBI189931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189931.sdf