CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187395 (101820)

Formula C₂₄H₃₂O₅

MW 400.51

InChIKey NSZARVPLZQBVHT-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

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 1.72

logP 3.8493

PSA 88.51

MR 110.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.07485

PM7_Total_Energy_ev -4857.66361

PM7_Electronic_Energy_ev -44142.17449

PM7_Dipole_Debye 7.70726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 392.44

PM7_COSMO_Volue_cubic_ang 498.57

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 2.9714459991599287

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

SMILES C1=CC2(C(CC1=O)CC(=O)C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)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(=O)C[C@H]2[C@]1(C)C=CC(=O)C2)C

InChI 1/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,11,10,22,1,2,7,8,9,24,13,3,16,15,14,4,5,6,12,17,18,25,26,27,28,29/E:(28,29)/F:21,19,20,23,11,10,22,1,2,7,8,9,24,13,3,16,15,14,4,5,6,12,17,18,25,26,27,29,28/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s3;s4;s5;;s10;s4;s7s8;s9s12;s10s12;s11;s2s13s14;s5s15s16;s17;s18;;s6;s22;s16s21s23;d3;d4;d5;d6;s6;s1;s2;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:0,1.0056,0;.8679,1.5135,0;;3.4748,.0023,0;3.4743,3.0237,0;2.1574,6.6598,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;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;4.3402,-.4988,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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 ChEBI187395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.sdf

Formula	C₂₄H₃₂O₅
MW	400.51
InChIKey	NSZARVPLZQBVHT-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
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	1.72
logP	3.8493
PSA	88.51
MR	110.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.07485
PM7_Total_Energy_ev	-4857.66361
PM7_Electronic_Energy_ev	-44142.17449
PM7_Dipole_Debye	7.70726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	392.44
PM7_COSMO_Volue_cubic_ang	498.57
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	2.9714459991599287
OPENEYE_Name	(4~{R})-4-[(5~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(CC1=O)CC(=O)C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)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(=O)C[C@H]2[C@]1(C)C=CC(=O)C2)C
InChI	1/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,11,10,22,1,2,7,8,9,24,13,3,16,15,14,4,5,6,12,17,18,25,26,27,28,29/E:(28,29)/F:21,19,20,23,11,10,22,1,2,7,8,9,24,13,3,16,15,14,4,5,6,12,17,18,25,26,27,29,28/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s3;s4;s5;;s10;s4;s7s8;s9s12;s10s12;s11;s2s13s14;s5s15s16;s17;s18;;s6;s22;s16s21s23;d3;d4;d5;d6;s6;s1;s2;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:0,1.0056,0;.8679,1.5135,0;;3.4748,.0023,0;3.4743,3.0237,0;2.1574,6.6598,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;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;4.3402,-.4988,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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	ChEBI187395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187395.sdf