CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185831 (100419)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey QYRFTAHJXQIHPE-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.6703

PSA 71.44

MR 110.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.91025

PM7_Total_Energy_ev -4589.5928

PM7_Electronic_Energy_ev -42111.09036

PM7_Dipole_Debye 5.51367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.621

PM7_COSMO_Area_square_ang 388.82

PM7_COSMO_Volue_cubic_ang 494.21

PM7_Electron_Affinity_ev -0.621

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 2.0503418018787363

OPENEYE_Name (4~{R})-4-[(5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-dioxo-2,4,5,8,9,11,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2C(CC(=O)C3(C2CCC3C(C)CCC(=O)O)C)C4(C1CC(=O)CC4)C

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

InChI 1/C24H34O4/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/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H34O4/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/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,1,2,11,10,22,6,9,7,8,24,12,3,13,16,15,14,4,5,18,17,25,26,27,28/E:(27,28)/F:21,20,19,23,1,2,11,10,22,6,9,7,8,24,12,3,13,16,15,14,4,5,18,17,25,26,28,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s3;s4;s6;;s10;s1s7;s2;s8s13;s10s13;s11;s4s15s16;s9s12s14;s17;s18;;s5;s22;s16s21s23;d3;d4;d5;s5;s1;s2;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;s28;/rC:2.6037,-.4989,0;3.4748,.0023,0;;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;2.6036,-.9989,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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 ChEBI185831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	QYRFTAHJXQIHPE-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.6703
PSA	71.44
MR	110.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.91025
PM7_Total_Energy_ev	-4589.5928
PM7_Electronic_Energy_ev	-42111.09036
PM7_Dipole_Debye	5.51367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.621
PM7_COSMO_Area_square_ang	388.82
PM7_COSMO_Volue_cubic_ang	494.21
PM7_Electron_Affinity_ev	-0.621
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	2.0503418018787363
OPENEYE_Name	(4~{R})-4-[(5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-dioxo-2,4,5,8,9,11,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2C(CC(=O)C3(C2CCC3C(C)CCC(=O)O)C)C4(C1CC(=O)CC4)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=C[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C24H34O4/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/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H34O4/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/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,1,2,11,10,22,6,9,7,8,24,12,3,13,16,15,14,4,5,18,17,25,26,27,28/E:(27,28)/F:21,20,19,23,1,2,11,10,22,6,9,7,8,24,12,3,13,16,15,14,4,5,18,17,25,26,28,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s3;s4;s6;;s10;s1s7;s2;s8s13;s10s13;s11;s4s15s16;s9s12s14;s17;s18;;s5;s22;s16s21s23;d3;d4;d5;s5;s1;s2;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;s28;/rC:2.6037,-.4989,0;3.4748,.0023,0;;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;2.6036,-.9989,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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	ChEBI185831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185831.sdf