CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9177_m1 (4140)

Formula C₂₄H₃₉O₄

MW 391.57

InChIKey KXGVEGMKQFWNSR-MKZBERELNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

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 4.85

logP 4.4779

PSA 77.76

MR 112.601

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.78832

PM7_Total_Energy_ev -4659.29148

PM7_Electronic_Energy_ev -45091.69194

PM7_Dipole_Debye 34.53064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.302

PM7_LUMO_Energy_ev 4.256

PM7_COSMO_Area_square_ang 393.28

PM7_COSMO_Volue_cubic_ang 514.79

PM7_Electron_Affinity_ev -4.256

PM7_Ionization_Energy_ev 4.302

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -0.023

PM7_Electronigativity_ev 0.023

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 0.000061813507828932

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},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]pentanoate

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)[O-]

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](CCC(=O)O)C)C)C

InChI 1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/fC24H39O4/q-1

InChI_3D 1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,9,24,10,15,11,14,12,13,16,1,17,18,27,28,25,26/E:(27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;s1;d1;s15;s16;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;s21;s22;s22;s23;s23;s24;s27;s28;/rC:6.3847,6.2994,0;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;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI9177_m1;ChEBI23614;ChEBI87733;ChEBI137662

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.sdf

Formula	C₂₄H₃₉O₄
MW	391.57
InChIKey	KXGVEGMKQFWNSR-MKZBERELNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
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	4.85
logP	4.4779
PSA	77.76
MR	112.601
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.78832
PM7_Total_Energy_ev	-4659.29148
PM7_Electronic_Energy_ev	-45091.69194
PM7_Dipole_Debye	34.53064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.302
PM7_LUMO_Energy_ev	4.256
PM7_COSMO_Area_square_ang	393.28
PM7_COSMO_Volue_cubic_ang	514.79
PM7_Electron_Affinity_ev	-4.256
PM7_Ionization_Energy_ev	4.302
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-0.023
PM7_Electronigativity_ev	0.023
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	0.000061813507828932
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},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]pentanoate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)[O-]
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](CCC(=O)O)C)C)C
InChI	1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/fC24H39O4/q-1
InChI_3D	1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,9,24,10,15,11,14,12,13,16,1,17,18,27,28,25,26/E:(27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;s1;d1;s15;s16;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;s21;s22;s22;s23;s23;s24;s27;s28;/rC:6.3847,6.2994,0;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;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;-.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI9177_m1;ChEBI23614;ChEBI87733;ChEBI137662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9177_m1.sdf