CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187436 (101858)

Formula C₂₅H₄₀O₅

MW 420.59

InChIKey NTGHGWPWDFOUIA-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.047

PSA 94.83

MR 117.608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.01775

PM7_Total_Energy_ev -5089.65376

PM7_Electronic_Energy_ev -49260.40653

PM7_Dipole_Debye 4.44405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 419.81

PM7_COSMO_Volue_cubic_ang 542.91

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 10.602

PM7_Global_Hardness_ev 5.301

PM7_Global_Softness_ev 0.18864365214110546

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.32525

PM7_Electrophilicity_ev 2.0045368798339935

OPENEYE_Name (5~{S})-5-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-4-oxo-hexanoic acid

SMILES C(=O)(CCC(=O)O)C(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C

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

InChI 1/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1

AuxInfo 1/1/N:22,20,21,3,4,6,5,23,24,7,8,9,10,25,11,16,12,15,13,14,1,17,2,18,19,29,26,30,27,28/E:(29,30)/F:22,20,21,3,4,6,5,23,24,7,8,9,10,25,11,16,12,15,13,14,1,17,2,18,19,29,26,30,28,27/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2s23;s1s15s22;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:4.8555,5.0105,0;4.328,7.9637,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;5.7959,4.6705,0;3.3875,8.3037,0;5.0926,8.6082,0;-.5953,-1.6456,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;4.996,7.0672,0;3.7085,4.0437,0;5.0047,9.1004,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI187436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.sdf

Formula	C₂₅H₄₀O₅
MW	420.59
InChIKey	NTGHGWPWDFOUIA-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.047
PSA	94.83
MR	117.608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.01775
PM7_Total_Energy_ev	-5089.65376
PM7_Electronic_Energy_ev	-49260.40653
PM7_Dipole_Debye	4.44405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	419.81
PM7_COSMO_Volue_cubic_ang	542.91
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	10.602
PM7_Global_Hardness_ev	5.301
PM7_Global_Softness_ev	0.18864365214110546
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.32525
PM7_Electrophilicity_ev	2.0045368798339935
OPENEYE_Name	(5~{S})-5-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-4-oxo-hexanoic acid
SMILES	C(=O)(CCC(=O)O)C(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)CCC(=O)O)C)C)C
InChI	1/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1
AuxInfo	1/1/N:22,20,21,3,4,6,5,23,24,7,8,9,10,25,11,16,12,15,13,14,1,17,2,18,19,29,26,30,27,28/E:(29,30)/F:22,20,21,3,4,6,5,23,24,7,8,9,10,25,11,16,12,15,13,14,1,17,2,18,19,29,26,30,28,27/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2s23;s1s15s22;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:4.8555,5.0105,0;4.328,7.9637,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;5.7959,4.6705,0;3.3875,8.3037,0;5.0926,8.6082,0;-.5953,-1.6456,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;4.996,7.0672,0;3.7085,4.0437,0;5.0047,9.1004,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI187436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187436.sdf