CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193266_s0 (106631)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey JMTGPYQQNHOZAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.4586

PSA 57.53

MR 124.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.51191

PM7_Total_Energy_ev -4770.71856

PM7_Electronic_Energy_ev -46919.98357

PM7_Dipole_Debye 3.27905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 442.09

PM7_COSMO_Volue_cubic_ang 557.1

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.2178141307764854

OPENEYE_Name (6~{S})-6-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{R},14~{S},17~{R})-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]-2-methyl-hept-2-en-4-one

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

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

InChI 1/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3

InChI_3D 1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17-,18-,20-,21+,22-,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,25,24,23,8,7,9,1,10,6,3,26,12,11,4,27,17,5,13,16,14,2,15,18,20,19,29,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;;s7;;s9;;;s2s11;s7s13;s12;s8;s9s12;s11s15;s2s10s15;s6s14s16;s4;s4;s19;s20;;s5;s16s25s26;d5;s17;s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:2.5967,2.5196,0;2.6012,1.5123,0;5.9276,6.0659,0;6.6922,6.7104,0;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;7.6327,6.3705,0;6.5164,7.6948,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;5.3388,4.437,0;4.5742,3.7925,0;7.0439,4.7416,0;-.5953,-1.6456,0;3.7278,-1.8401,0;2.1634,2.7691,0;5.4574,6.2359,0;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;7.4627,5.9002,0;7.8026,6.8407,0;8.1029,6.2005,0;7.0086,7.7827,0;6.0242,7.6069,0;6.4285,8.187,0;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;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;4.1919,3.4703,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;

Duplicates ChEBI193266_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	JMTGPYQQNHOZAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.4586
PSA	57.53
MR	124.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.51191
PM7_Total_Energy_ev	-4770.71856
PM7_Electronic_Energy_ev	-46919.98357
PM7_Dipole_Debye	3.27905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	442.09
PM7_COSMO_Volue_cubic_ang	557.1
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.2178141307764854
OPENEYE_Name	(6~{S})-6-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{R},14~{S},17~{R})-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]-2-methyl-hept-2-en-4-one
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)CC(=O)C=C(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@H](CC(=O)C=C(C)C)C)C)C
InChI	1/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3
InChI_3D	1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17-,18-,20-,21+,22-,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,25,24,23,8,7,9,1,10,6,3,26,12,11,4,27,17,5,13,16,14,2,15,18,20,19,29,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;;s7;;s9;;;s2s11;s7s13;s12;s8;s9s12;s11s15;s2s10s15;s6s14s16;s4;s4;s19;s20;;s5;s16s25s26;d5;s17;s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:2.5967,2.5196,0;2.6012,1.5123,0;5.9276,6.0659,0;6.6922,6.7104,0;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;7.6327,6.3705,0;6.5164,7.6948,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;5.3388,4.437,0;4.5742,3.7925,0;7.0439,4.7416,0;-.5953,-1.6456,0;3.7278,-1.8401,0;2.1634,2.7691,0;5.4574,6.2359,0;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;7.4627,5.9002,0;7.8026,6.8407,0;8.1029,6.2005,0;7.0086,7.7827,0;6.0242,7.6069,0;6.4285,8.187,0;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;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;4.1919,3.4703,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;
Duplicates	ChEBI193266_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193266_s0.sdf