CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187994 (102359)

Formula C₂₉H₄₈O₄

MW 460.7

InChIKey XNQNXOGLSLUYAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.2895

PSA 77.76

MR 135.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.05984

PM7_Total_Energy_ev -5393.43744

PM7_Electronic_Energy_ev -56381.03169

PM7_Dipole_Debye 5.39586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev 0.644

PM7_COSMO_Area_square_ang 467.72

PM7_COSMO_Volue_cubic_ang 614.09

PM7_Electron_Affinity_ev -0.644

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.963

PM7_Global_Hardness_ev 4.9815

PM7_Global_Softness_ev 0.20074274816822243

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.245375

PM7_Electrophilicity_ev 1.888377622202148

OPENEYE_Name (2~{S},5~{S})-2-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methyl-heptan-4-one

SMILES C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)(CC(=O)C(CC)C(C)C)O

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

InChI 1/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3

InChI_3D 1S/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3/t18-,19-,20-,21-,23+,24-,26-,27+,28-,29-/m0/s1

AuxInfo 1/0/N:21,22,23,19,20,24,26,5,6,7,1,8,4,10,9,25,28,15,27,11,12,2,13,16,3,14,17,18,29,31,32,30,33/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;;s3;s21;s3s26;s22s23s27;s14s24s25;d3;s15;s16;s29;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:2.5967,2.5196,0;2.6012,1.5123,0;6.1034,5.0815,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;7.8965,6.4176,0;4.7674,6.8745,0;5.5759,8.0347,0;3.9297,4.5571,0;5.3388,4.437,0;6.912,6.2417,0;5.9276,6.0659,0;5.7518,7.0503,0;4.5742,3.7925,0;7.0439,4.7416,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.8096,3.148,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.8085,6.9098,0;7.9844,5.9254,0;8.3887,6.5055,0;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;5.0837,7.9468,0;6.0682,8.1227,0;5.488,8.527,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.0166,4.8193,0;5.6611,4.0547,0;6.8241,6.7339,0;6.9999,5.7495,0;5.4354,5.978,0;6.244,7.1382,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.8975,2.6558,0;

Duplicates ChEBI187994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.sdf

Formula	C₂₉H₄₈O₄
MW	460.7
InChIKey	XNQNXOGLSLUYAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.2895
PSA	77.76
MR	135.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.05984
PM7_Total_Energy_ev	-5393.43744
PM7_Electronic_Energy_ev	-56381.03169
PM7_Dipole_Debye	5.39586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	0.644
PM7_COSMO_Area_square_ang	467.72
PM7_COSMO_Volue_cubic_ang	614.09
PM7_Electron_Affinity_ev	-0.644
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.963
PM7_Global_Hardness_ev	4.9815
PM7_Global_Softness_ev	0.20074274816822243
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.245375
PM7_Electrophilicity_ev	1.888377622202148
OPENEYE_Name	(2~{S},5~{S})-2-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methyl-heptan-4-one
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)(CC(=O)C(CC)C(C)C)O
Canonical_SMILES	CC[C@H](C(=O)C[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)(O)C)C(C)C
InChI	1/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3
InChI_3D	1S/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3/t18-,19-,20-,21-,23+,24-,26-,27+,28-,29-/m0/s1
AuxInfo	1/0/N:21,22,23,19,20,24,26,5,6,7,1,8,4,10,9,25,28,15,27,11,12,2,13,16,3,14,17,18,29,31,32,30,33/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;;s3;s21;s3s26;s22s23s27;s14s24s25;d3;s15;s16;s29;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:2.5967,2.5196,0;2.6012,1.5123,0;6.1034,5.0815,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;7.8965,6.4176,0;4.7674,6.8745,0;5.5759,8.0347,0;3.9297,4.5571,0;5.3388,4.437,0;6.912,6.2417,0;5.9276,6.0659,0;5.7518,7.0503,0;4.5742,3.7925,0;7.0439,4.7416,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.8096,3.148,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.8085,6.9098,0;7.9844,5.9254,0;8.3887,6.5055,0;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;5.0837,7.9468,0;6.0682,8.1227,0;5.488,8.527,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.0166,4.8193,0;5.6611,4.0547,0;6.8241,6.7339,0;6.9999,5.7495,0;5.4354,5.978,0;6.244,7.1382,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.8975,2.6558,0;
Duplicates	ChEBI187994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187994.sdf