CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185193 (99851)

Formula C₂₄H₃₄O₅

MW 402.53

InChIKey SCMCFQAAPCVHCE-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 4.0733

PSA 88.51

MR 110.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.57985

PM7_Total_Energy_ev -4885.4544

PM7_Electronic_Energy_ev -45168.67775

PM7_Dipole_Debye 5.37697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 394.48

PM7_COSMO_Volue_cubic_ang 503.77

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 10.344

PM7_Global_Hardness_ev 5.172

PM7_Global_Softness_ev 0.19334880123743234

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.293

PM7_Electrophilicity_ev 2.2534400618716166

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CC(=O)C4(C3C(=O)CC4C(C)CCC(=O)O)C)C

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

InChI 1/C24H34O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H34O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17-,18+,22-,23+,24+/m1/s1

AuxInfo 1/1/N:21,20,19,23,10,11,22,5,9,6,7,8,24,13,1,15,16,14,2,3,4,12,18,17,25,26,27,28,29/E:(28,29)/F:21,20,19,23,10,11,22,5,9,6,7,8,24,13,1,15,16,14,2,3,4,12,18,17,25,26,27,29,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s3;s5;;s10;s2;s6s10;s8;s11s12s14;s7;s3s12s16;s9s13s14;s17;s18;;s4;s22;s16s21s23;d1;d2;d3;d4;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;s29;/rC:;6.0915,1.5061,0;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;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;6.7977,.7981,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;.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;4.4764,1.0252,0;1.3044,.2505,0;2.1669,1.76,0;3.4764,1.5071,0;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;5.2378,5.3327,0;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;.8507,6.8663,0;

Duplicates ChEBI185193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.sdf

Formula	C₂₄H₃₄O₅
MW	402.53
InChIKey	SCMCFQAAPCVHCE-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	4.0733
PSA	88.51
MR	110.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.57985
PM7_Total_Energy_ev	-4885.4544
PM7_Electronic_Energy_ev	-45168.67775
PM7_Dipole_Debye	5.37697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	394.48
PM7_COSMO_Volue_cubic_ang	503.77
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	10.344
PM7_Global_Hardness_ev	5.172
PM7_Global_Softness_ev	0.19334880123743234
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.293
PM7_Electrophilicity_ev	2.2534400618716166
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12,15-trioxo-1,2,4,5,6,7,8,9,11,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CCC2(C(C1)CCC3C2CC(=O)C4(C3C(=O)CC4C(C)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC(=O)[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C24H34O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H34O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17-,18+,22-,23+,24+/m1/s1
AuxInfo	1/1/N:21,20,19,23,10,11,22,5,9,6,7,8,24,13,1,15,16,14,2,3,4,12,18,17,25,26,27,28,29/E:(28,29)/F:21,20,19,23,10,11,22,5,9,6,7,8,24,13,1,15,16,14,2,3,4,12,18,17,25,26,27,29,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s3;s5;;s10;s2;s6s10;s8;s11s12s14;s7;s3s12s16;s9s13s14;s17;s18;;s4;s22;s16s21s23;d1;d2;d3;d4;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;s29;/rC:;6.0915,1.5061,0;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;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;6.7977,.7981,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;.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;4.4764,1.0252,0;1.3044,.2505,0;2.1669,1.76,0;3.4764,1.5071,0;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;5.2378,5.3327,0;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;.8507,6.8663,0;
Duplicates	ChEBI185193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185193.sdf