CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185648 (100252)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey TYXMQFBZGAEZPJ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.6354

PSA 54.37

MR 110.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.49608

PM7_Total_Energy_ev -4321.67748

PM7_Electronic_Energy_ev -40304.19635

PM7_Dipole_Debye 2.60197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 383.93

PM7_COSMO_Volue_cubic_ang 491.78

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 10.2

PM7_Global_Hardness_ev 5.1

PM7_Global_Softness_ev 0.19607843137254902

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.275

PM7_Electrophilicity_ev 1.8161192156862744

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

SMILES C1=C2C(CCC3C2(CCC(=O)C3)C)C4CCC(C4(C1)C)C(C)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C

InChI 1/C24H36O3/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/h11,15-16,18-20H,4-10,12-14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H36O3/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/h11,15-16,18-20H,4-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,10,9,12,11,22,6,1,8,5,7,24,14,3,13,16,15,2,4,17,18,25,26,27/E:(26,27)/F:21,19,20,23,10,9,12,11,22,6,1,8,5,7,24,14,3,13,16,15,2,4,17,18,25,27,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s3;s6;;s9;;s11;s2s9;s7s10;s11s13;s12;s2s8s14;s5s15s16;s17;s18;;s4;s22;s16s21s23;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:2.5967,2.5196,0;2.6012,1.5123,0;;2.1574,6.6598,0;3.4743,3.0237,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;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;5.1777,4.6282,0;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;

Duplicates ChEBI185648

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	TYXMQFBZGAEZPJ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.6354
PSA	54.37
MR	110.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.49608
PM7_Total_Energy_ev	-4321.67748
PM7_Electronic_Energy_ev	-40304.19635
PM7_Dipole_Debye	2.60197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	383.93
PM7_COSMO_Volue_cubic_ang	491.78
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	10.2
PM7_Global_Hardness_ev	5.1
PM7_Global_Softness_ev	0.19607843137254902
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.275
PM7_Electrophilicity_ev	1.8161192156862744
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C(CCC3C2(CCC(=O)C3)C)C4CCC(C4(C1)C)C(C)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C24H36O3/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/h11,15-16,18-20H,4-10,12-14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H36O3/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/h11,15-16,18-20H,4-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,10,9,12,11,22,6,1,8,5,7,24,14,3,13,16,15,2,4,17,18,25,26,27/E:(26,27)/F:21,19,20,23,10,9,12,11,22,6,1,8,5,7,24,14,3,13,16,15,2,4,17,18,25,27,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s3;s6;;s9;;s11;s2s9;s7s10;s11s13;s12;s2s8s14;s5s15s16;s17;s18;;s4;s22;s16s21s23;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:2.5967,2.5196,0;2.6012,1.5123,0;;2.1574,6.6598,0;3.4743,3.0237,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;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;5.1777,4.6282,0;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;
Duplicates	ChEBI185648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185648.sdf