CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187989 (102352)

Formula C₂₄H₄₀O₅

MW 408.58

InChIKey TWCXLQXSLBRURL-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.4503

PSA 97.99

MR 113.763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.78095

PM7_Total_Energy_ev -4966.59483

PM7_Electronic_Energy_ev -47992.18826

PM7_Dipole_Debye 5.4825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev 1.001

PM7_COSMO_Area_square_ang 407.76

PM7_COSMO_Volue_cubic_ang 526.92

PM7_Electron_Affinity_ev -1.001

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 11.217

PM7_Global_Hardness_ev 5.6085

PM7_Global_Softness_ev 0.1783007934385308

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.402125

PM7_Electrophilicity_ev 1.8925787866631008

OPENEYE_Name (4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]-5-hydroxy-pentanoic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)CO)O

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

InChI 1/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16+,17+,18-,19-,20-,22-,23-,24+/m0/s1

AuxInfo 1/1/N:19,20,22,4,2,21,5,3,7,6,8,9,23,24,12,15,14,10,11,16,1,13,17,18,29,27,28,25,26/E:(28,29)/F:19,20,22,4,2,21,5,3,7,6,8,9,23,24,12,15,14,10,11,16,1,13,17,18,29,27,28,26,25/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;s1;s21;;s14s22s23;d1;s1;s15;s16;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:6.3847,6.2994,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;5.6201,5.6549,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.5953,-1.6456,0;5.1986,.3041,0;2.8019,5.8952,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;3.9086,.7565,0;5.5408,3.4103,0;-.4925,.0863,0;3.6452,-.4678,0;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;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;7.4131,5.4673,0;-1.0876,-1.7334,0;5.5195,-.0793,0;2.3097,5.8073,0;

Duplicates ChEBI187989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.sdf

Formula	C₂₄H₄₀O₅
MW	408.58
InChIKey	TWCXLQXSLBRURL-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.4503
PSA	97.99
MR	113.763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.78095
PM7_Total_Energy_ev	-4966.59483
PM7_Electronic_Energy_ev	-47992.18826
PM7_Dipole_Debye	5.4825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	1.001
PM7_COSMO_Area_square_ang	407.76
PM7_COSMO_Volue_cubic_ang	526.92
PM7_Electron_Affinity_ev	-1.001
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	11.217
PM7_Global_Hardness_ev	5.6085
PM7_Global_Softness_ev	0.1783007934385308
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.402125
PM7_Electrophilicity_ev	1.8925787866631008
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]-5-hydroxy-pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)CO)O
Canonical_SMILES	OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)CCC(=O)O
InChI	1/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16+,17+,18-,19-,20-,22-,23-,24+/m0/s1
AuxInfo	1/1/N:19,20,22,4,2,21,5,3,7,6,8,9,23,24,12,15,14,10,11,16,1,13,17,18,29,27,28,25,26/E:(28,29)/F:19,20,22,4,2,21,5,3,7,6,8,9,23,24,12,15,14,10,11,16,1,13,17,18,29,27,28,26,25/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;s1;s21;;s14s22s23;d1;s1;s15;s16;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:6.3847,6.2994,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;5.6201,5.6549,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.5953,-1.6456,0;5.1986,.3041,0;2.8019,5.8952,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;3.9086,.7565,0;5.5408,3.4103,0;-.4925,.0863,0;3.6452,-.4678,0;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;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;7.4131,5.4673,0;-1.0876,-1.7334,0;5.5195,-.0793,0;2.3097,5.8073,0;
Duplicates	ChEBI187989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187989.sdf