CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20000 (7189)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey SVBMASFUJDIDJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.0434

PSA 74.6

MR 130.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.74982

PM7_Total_Energy_ev -5243.66235

PM7_Electronic_Energy_ev -53941.01726

PM7_Dipole_Debye 3.60418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev 0.567

PM7_COSMO_Area_square_ang 452.66

PM7_COSMO_Volue_cubic_ang 594.35

PM7_Electron_Affinity_ev -0.567

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 2.08244107398568

OPENEYE_Name (5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione

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

Canonical_SMILES O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C

InChI 1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3

InChI_3D 1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,9,7,3,8,6,10,4,5,25,26,24,1,12,15,13,14,11,2,28,27,17,16,29,30,32,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;;;s7;s8;s2s4;s5;s7s12;s8s12;s9;s6s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22;s23s25;s24;s26s27;d1;d2;s27;s28;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;/rC:;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.2236,6.4906,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;5.3388,4.437,0;6.1034,5.0815,0;-.8653,-.5013,0;2.6036,-1.4989,0;4.6943,5.2016,0;6.7479,4.3169,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;6.6059,6.8128,0;5.8413,6.1683,0;5.9013,6.8729,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;5.6611,4.0547,0;5.7812,5.4638,0;4.8643,5.6718,0;7.2401,4.4048,0;

Duplicates ChEBI20000

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	SVBMASFUJDIDJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.0434
PSA	74.6
MR	130.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.74982
PM7_Total_Energy_ev	-5243.66235
PM7_Electronic_Energy_ev	-53941.01726
PM7_Dipole_Debye	3.60418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	0.567
PM7_COSMO_Area_square_ang	452.66
PM7_COSMO_Volue_cubic_ang	594.35
PM7_Electron_Affinity_ev	-0.567
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	2.08244107398568
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione
SMILES	C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C)C(C(C(C)C(C)C)O)O)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C
InChI	1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3
InChI_3D	1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,9,7,3,8,6,10,4,5,25,26,24,1,12,15,13,14,11,2,28,27,17,16,29,30,32,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;;;s7;s8;s2s4;s5;s7s12;s8s12;s9;s6s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22;s23s25;s24;s26s27;d1;d2;s27;s28;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;/rC:;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.2236,6.4906,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;5.3388,4.437,0;6.1034,5.0815,0;-.8653,-.5013,0;2.6036,-1.4989,0;4.6943,5.2016,0;6.7479,4.3169,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;6.6059,6.8128,0;5.8413,6.1683,0;5.9013,6.8729,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;5.6611,4.0547,0;5.7812,5.4638,0;4.8643,5.6718,0;7.2401,4.4048,0;
Duplicates	ChEBI20000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20000.sdf