CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188990 (103268)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey OJTWEEFPSNPVQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 11

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 4.47

logP 4.5892

PSA 77.76

MR 126.612

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.10144

PM7_Total_Energy_ev -5121.00716

PM7_Electronic_Energy_ev -51910.93106

PM7_Dipole_Debye 7.49371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 448.86

PM7_COSMO_Volue_cubic_ang 580.02

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 1.8313093417863135

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

SMILES C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CCC4C(C)C(C(CC(C)C)O)O)C)O)C

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

InChI 1/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-25,29-31H,6-14H2,1-5H3

InChI_3D 1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-25,29-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,20,19,18,7,5,2,6,4,8,23,3,9,25,24,1,13,14,11,12,10,15,26,27,17,16,28,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;s3;s5;s6;s9s11s12;s7;s9s10;s4s10s12;s8s11s14;s16;s17;;;;;s14s20;s21s22s23;s23;s24s26;d1;s15;s26;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s27;s29;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;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;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;-.8653,-.5013,0;3.7278,-1.8401,0;4.9756,6.4196,0;5.4999,4.2458,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0624,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;5.9423,5.2726,0;4.5332,5.3928,0;3.5565,-2.3099,0;4.4834,6.3316,0;5.9922,4.3338,0;

Duplicates ChEBI188990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	OJTWEEFPSNPVQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	11
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	4.47
logP	4.5892
PSA	77.76
MR	126.612
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.10144
PM7_Total_Energy_ev	-5121.00716
PM7_Electronic_Energy_ev	-51910.93106
PM7_Dipole_Debye	7.49371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	448.86
PM7_COSMO_Volue_cubic_ang	580.02
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	1.8313093417863135
OPENEYE_Name	(5~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CCC4C(C)C(C(CC(C)C)O)O)C)O)C
Canonical_SMILES	CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CCC(=O)C2)O)C)O)O)C
InChI	1/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-25,29-31H,6-14H2,1-5H3
InChI_3D	1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-25,29-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,20,19,18,7,5,2,6,4,8,23,3,9,25,24,1,13,14,11,12,10,15,26,27,17,16,28,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;s3;s5;s6;s9s11s12;s7;s9s10;s4s10s12;s8s11s14;s16;s17;;;;;s14s20;s21s22s23;s23;s24s26;d1;s15;s26;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s27;s29;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;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;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;-.8653,-.5013,0;3.7278,-1.8401,0;4.9756,6.4196,0;5.4999,4.2458,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.7069,5.9171,0;6.0624,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;5.9423,5.2726,0;4.5332,5.3928,0;3.5565,-2.3099,0;4.4834,6.3316,0;5.9922,4.3338,0;
Duplicates	ChEBI188990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188990.sdf