CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11867 (4820)

Formula C₂₄H₃₇O₃

MW 373.55

InChIKey KIQFUORWRVZTHT-INYFRBOENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 5.7153

PSA 54.37

MR 110.478

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.88894

PM7_Total_Energy_ev -4337.09927

PM7_Electronic_Energy_ev -40930.74939

PM7_Dipole_Debye 31.23074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.418

PM7_LUMO_Energy_ev 2.22

PM7_COSMO_Area_square_ang 384.36

PM7_COSMO_Volue_cubic_ang 496.05

PM7_Electron_Affinity_ev -2.22

PM7_Ionization_Energy_ev 4.418

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -1.099

PM7_Electronigativity_ev 1.099

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 0.18195254594757457

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)[O-])C)C

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)CCC(=O)C2)C

InChI 1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/fC24H37O3/q-1

InChI_3D 1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,6,7,10,8,22,3,9,5,11,4,24,12,1,13,16,14,15,2,17,18,26,25,27/E:(26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;;s8;s9;s4s6;s7;s8s13;s9s13;s10;s5s12s15;s11s14s16;s17;s18;;s2;s22;s16s21s23;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-.8653,-.5013,0;2.4973,7.6003,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;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;

Duplicates ChEBI11867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.sdf

Formula	C₂₄H₃₇O₃
MW	373.55
InChIKey	KIQFUORWRVZTHT-INYFRBOENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	5.7153
PSA	54.37
MR	110.478
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.88894
PM7_Total_Energy_ev	-4337.09927
PM7_Electronic_Energy_ev	-40930.74939
PM7_Dipole_Debye	31.23074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.418
PM7_LUMO_Energy_ev	2.22
PM7_COSMO_Area_square_ang	384.36
PM7_COSMO_Volue_cubic_ang	496.05
PM7_Electron_Affinity_ev	-2.22
PM7_Ionization_Energy_ev	4.418
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-1.099
PM7_Electronigativity_ev	1.099
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	0.18195254594757457
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)[O-])C)C
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)CCC(=O)C2)C
InChI	1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/fC24H37O3/q-1
InChI_3D	1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,6,7,10,8,22,3,9,5,11,4,24,12,1,13,16,14,15,2,17,18,26,25,27/E:(26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;;s8;s9;s4s6;s7;s8s13;s9s13;s10;s5s12s15;s11s14s16;s17;s18;;s2;s22;s16s21s23;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-.8653,-.5013,0;2.4973,7.6003,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;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;
Duplicates	ChEBI11867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11867.sdf