CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187975 (102339)

Formula C₂₄H₄₀O₄

MW 392.58

InChIKey XKHVNTXVBMJZFA-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.4779

PSA 77.76

MR 112.601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.03463

PM7_Total_Energy_ev -4671.47557

PM7_Electronic_Energy_ev -44903.03013

PM7_Dipole_Debye 2.22801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.235

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 402.09

PM7_COSMO_Volue_cubic_ang 519.32

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 10.235

PM7_Energy_Gap_ev 11.068

PM7_Global_Hardness_ev 5.534

PM7_Global_Softness_ev 0.18070112034694616

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.3835

PM7_Electrophilicity_ev 1.996693259848211

OPENEYE_Name (4~{R})-4-[(2~{S},3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-2,3-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]pentanoic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)C)O

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

InChI 1/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/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:21,19,20,23,2,3,6,4,22,5,7,8,9,24,10,11,14,12,13,15,16,1,17,18,27,28,25,26/E:(27,28)/F:21,19,20,23,2,3,6,4,22,5,7,8,9,24,10,11,14,12,13,15,16,1,17,18,27,28,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s5s11;s6;s8;s9s15;s7s12s14;s9s10s13;s17;s18;;s1;s22;s14s21s23;d1;s1;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;s26;s27;s28;/rC:2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;-1.7228,.6983,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;-2.045,1.0807,0;

Duplicates ChEBI187975

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.sdf

Formula	C₂₄H₄₀O₄
MW	392.58
InChIKey	XKHVNTXVBMJZFA-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.4779
PSA	77.76
MR	112.601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.03463
PM7_Total_Energy_ev	-4671.47557
PM7_Electronic_Energy_ev	-44903.03013
PM7_Dipole_Debye	2.22801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.235
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	402.09
PM7_COSMO_Volue_cubic_ang	519.32
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	10.235
PM7_Energy_Gap_ev	11.068
PM7_Global_Hardness_ev	5.534
PM7_Global_Softness_ev	0.18070112034694616
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.3835
PM7_Electrophilicity_ev	1.996693259848211
OPENEYE_Name	(4~{R})-4-[(2~{S},3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-2,3-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]pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)C)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)C
InChI	1/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/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:21,19,20,23,2,3,6,4,22,5,7,8,9,24,10,11,14,12,13,15,16,1,17,18,27,28,25,26/E:(27,28)/F:21,19,20,23,2,3,6,4,22,5,7,8,9,24,10,11,14,12,13,15,16,1,17,18,27,28,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s5s11;s6;s8;s9s15;s7s12s14;s9s10s13;s17;s18;;s1;s22;s14s21s23;d1;s1;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;s26;s27;s28;/rC:2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;-1.7228,.6983,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;-2.045,1.0807,0;
Duplicates	ChEBI187975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187975.sdf