CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17278_s0_t0 (6275)

Formula C₂₇H₄₈O₄

MW 436.67

InChIKey XJZGNVBLVFOSKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.3826

PSA 80.92

MR 127.574

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.87963

PM7_Total_Energy_ev -5147.7112

PM7_Electronic_Energy_ev -52630.96655

PM7_Dipole_Debye 4.56586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev 2.737

PM7_COSMO_Area_square_ang 459.83

PM7_COSMO_Volue_cubic_ang 586.13

PM7_Electron_Affinity_ev -2.737

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 12.86

PM7_Global_Hardness_ev 6.43

PM7_Global_Softness_ev 0.15552099533437014

PM7_Chemical_Potential_ev -3.693

PM7_Electronigativity_ev 3.693

PM7_Back_Donation_Energy_ev -1.6075

PM7_Electrophilicity_ev 1.0605170295489892

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

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(C)CO

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

InChI 1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3

InChI_3D 1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,3,4,5,6,7,25,27,26,9,13,12,8,10,14,15,11,16,17,31,28,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC: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;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;1.3518,7.6156,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;4.5742,3.7925,0;1.9963,6.851,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;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;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;.9695,7.2933,0;1.7341,7.9378,0;1.0295,7.9979,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;4.1919,3.4703,0;2.3786,7.1732,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;

Duplicates ChEBI17278_s0_t0;ChEBI17278_s0_t1;ChEBI48938_t0;ChEBI48938_t1;ChEBI48939_t0;ChEBI48939_t1;ChEBI175524_s0_t0;ChEBI175524_s0_t1;ChEBI181118_s0_t0;ChEBI181118_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.sdf

Formula	C₂₇H₄₈O₄
MW	436.67
InChIKey	XJZGNVBLVFOSKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.3826
PSA	80.92
MR	127.574
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.87963
PM7_Total_Energy_ev	-5147.7112
PM7_Electronic_Energy_ev	-52630.96655
PM7_Dipole_Debye	4.56586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	2.737
PM7_COSMO_Area_square_ang	459.83
PM7_COSMO_Volue_cubic_ang	586.13
PM7_Electron_Affinity_ev	-2.737
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	12.86
PM7_Global_Hardness_ev	6.43
PM7_Global_Softness_ev	0.15552099533437014
PM7_Chemical_Potential_ev	-3.693
PM7_Electronigativity_ev	3.693
PM7_Back_Donation_Energy_ev	-1.6075
PM7_Electrophilicity_ev	1.0605170295489892
OPENEYE_Name	(3~{R},5~{R},7~{R},8~{R},9~{S},10~{R},12~{S},13~{S},14~{S},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(C)CO
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H](C2)O)C)C
InChI	1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3
InChI_3D	1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,3,4,5,6,7,25,27,26,9,13,12,8,10,14,15,11,16,17,31,28,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC: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;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;1.3518,7.6156,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;4.5742,3.7925,0;1.9963,6.851,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;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;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;.9695,7.2933,0;1.7341,7.9378,0;1.0295,7.9979,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;4.1919,3.4703,0;2.3786,7.1732,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;
Duplicates	ChEBI17278_s0_t0;ChEBI17278_s0_t1;ChEBI48938_t0;ChEBI48938_t1;ChEBI48939_t0;ChEBI48939_t1;ChEBI175524_s0_t0;ChEBI175524_s0_t1;ChEBI181118_s0_t0;ChEBI181118_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17278_s0_t0.sdf