CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182694_s0 (97699)

Formula C₃₄H₅₄O₉

MW 606.8

InChIKey MRBBYYYXCVLILT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.8

logP 5.3906

PSA 125.43

MR 162.878

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.31144

PM7_Total_Energy_ev -7566.48757

PM7_Electronic_Energy_ev -84946.18223

PM7_Dipole_Debye 5.0859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 0.974

PM7_COSMO_Area_square_ang 605.8

PM7_COSMO_Volue_cubic_ang 779.08

PM7_Electron_Affinity_ev -0.974

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 11.055

PM7_Global_Hardness_ev 5.5275

PM7_Global_Softness_ev 0.18091361374943465

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.381875

PM7_Electrophilicity_ev 1.8755642017186793

OPENEYE_Name [(3~{R},6~{S})-3-acetoxy-6-[(3~{S},5~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{R},14~{R},17~{R})-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] acetate

SMILES C(=O)(C)OC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(CCOC(=O)C)OC(=O)C)C)O)OC(=O)C)C

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

InChI 1/C34H54O9/c1-19(8-9-25(41-21(3)36)13-15-40-20(2)35)27-10-11-28-32-29(18-31(39)34(27,28)7)33(6)14-12-26(42-22(4)37)16-24(33)17-30(32)43-23(5)38/h19,24-32,39H,8-18H2,1-7H3

InChI_3D 1S/C34H54O9/c1-19(8-9-25(41-21(3)36)13-15-40-20(2)35)27-10-11-28-32-29(18-31(39)34(27,28)7)33(6)14-12-26(42-22(4)37)16-24(33)17-30(32)43-23(5)38/h19,24-32,39H,8-18H2,1-7H3/t19-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+/m0/s1

AuxInfo 1/0/N:28,24,25,22,23,26,27,29,30,6,5,7,31,8,32,9,10,11,33,3,4,1,2,13,34,17,16,12,14,18,19,15,20,21,37,38,35,36,39,42,43,40,41/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s5;s9s10;s11;s12s14;s6;s7s9;s10s15;s11;s8s13s14;s12s16s19;s1;s2;s3;s4;s20;s21;;;s29;;s31;s16s28s29;s30s31;d1;d2;d3;d4;s19;s1s17;s2s18;s3s32;s4s34;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s39;/rC:-2.3657,-.4645,0;5.1017,-.5921,0;3.4668,8.4174,0;8.0136,5.7107,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;4.7585,-1.5314,0;2.8223,9.1821,0;8.6581,4.946,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;5.7402,7.0641,0;5.0957,7.8287,0;4.0908,4.366,0;6.3847,6.2994,0;-2.0228,-1.4038,0;6.0867,-.4197,0;3.1269,7.477,0;8.3535,6.6511,0;2.3515,4.366,0;-1.7237,.3022,0;4.4598,.1747,0;4.4512,8.5933,0;7.0292,5.5348,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;3.6452,-.4678,0;3.796,3.4064,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;5.2281,-1.703,0;4.2889,-1.3598,0;4.5869,-2.001,0;2.44,8.8598,0;3.2046,9.5043,0;2.5001,9.5644,0;9.0404,5.2683,0;8.2758,4.6238,0;8.9803,4.5637,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;6.1225,7.3863,0;5.3579,6.7418,0;4.7134,7.5064,0;5.478,8.1509,0;3.7085,4.0437,0;6.767,6.6217,0;1.859,4.28,0;

Duplicates ChEBI182694_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.sdf

Formula	C₃₄H₅₄O₉
MW	606.8
InChIKey	MRBBYYYXCVLILT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.8
logP	5.3906
PSA	125.43
MR	162.878
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.31144
PM7_Total_Energy_ev	-7566.48757
PM7_Electronic_Energy_ev	-84946.18223
PM7_Dipole_Debye	5.0859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	0.974
PM7_COSMO_Area_square_ang	605.8
PM7_COSMO_Volue_cubic_ang	779.08
PM7_Electron_Affinity_ev	-0.974
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	11.055
PM7_Global_Hardness_ev	5.5275
PM7_Global_Softness_ev	0.18091361374943465
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.381875
PM7_Electrophilicity_ev	1.8755642017186793
OPENEYE_Name	[(3~{R},6~{S})-3-acetoxy-6-[(3~{S},5~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{R},14~{R},17~{R})-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
SMILES	C(=O)(C)OC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(CCOC(=O)C)OC(=O)C)C)O)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H](CC[C@@H]([C@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C)CCOC(=O)C
InChI	1/C34H54O9/c1-19(8-9-25(41-21(3)36)13-15-40-20(2)35)27-10-11-28-32-29(18-31(39)34(27,28)7)33(6)14-12-26(42-22(4)37)16-24(33)17-30(32)43-23(5)38/h19,24-32,39H,8-18H2,1-7H3
InChI_3D	1S/C34H54O9/c1-19(8-9-25(41-21(3)36)13-15-40-20(2)35)27-10-11-28-32-29(18-31(39)34(27,28)7)33(6)14-12-26(42-22(4)37)16-24(33)17-30(32)43-23(5)38/h19,24-32,39H,8-18H2,1-7H3/t19-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+/m0/s1
AuxInfo	1/0/N:28,24,25,22,23,26,27,29,30,6,5,7,31,8,32,9,10,11,33,3,4,1,2,13,34,17,16,12,14,18,19,15,20,21,37,38,35,36,39,42,43,40,41/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s5;s9s10;s11;s12s14;s6;s7s9;s10s15;s11;s8s13s14;s12s16s19;s1;s2;s3;s4;s20;s21;;;s29;;s31;s16s28s29;s30s31;d1;d2;d3;d4;s19;s1s17;s2s18;s3s32;s4s34;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s39;/rC:-2.3657,-.4645,0;5.1017,-.5921,0;3.4668,8.4174,0;8.0136,5.7107,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;4.7585,-1.5314,0;2.8223,9.1821,0;8.6581,4.946,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;5.7402,7.0641,0;5.0957,7.8287,0;4.0908,4.366,0;6.3847,6.2994,0;-2.0228,-1.4038,0;6.0867,-.4197,0;3.1269,7.477,0;8.3535,6.6511,0;2.3515,4.366,0;-1.7237,.3022,0;4.4598,.1747,0;4.4512,8.5933,0;7.0292,5.5348,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;3.6452,-.4678,0;3.796,3.4064,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;5.2281,-1.703,0;4.2889,-1.3598,0;4.5869,-2.001,0;2.44,8.8598,0;3.2046,9.5043,0;2.5001,9.5644,0;9.0404,5.2683,0;8.2758,4.6238,0;8.9803,4.5637,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;6.1225,7.3863,0;5.3579,6.7418,0;4.7134,7.5064,0;5.478,8.1509,0;3.7085,4.0437,0;6.767,6.6217,0;1.859,4.28,0;
Duplicates	ChEBI182694_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182694_s0.sdf