CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31465 (9449)

Formula C₂₄H₃₂O₅

MW 400.51

InChIKey DRSFVGQMPYTGJY-UHFFFAOYNA-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 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.5461

PSA 80.67

MR 110.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.03464

PM7_Total_Energy_ev -4856.91663

PM7_Electronic_Energy_ev -45814.822

PM7_Dipole_Debye 2.5592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 385.8

PM7_COSMO_Volue_cubic_ang 496.85

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.862142520864541

OPENEYE_Name [(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)C)OC(=O)CC)C)O)C

Canonical_SMILES CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)C

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

InChI_3D 1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:23,20,21,22,24,8,9,1,10,3,11,2,12,6,4,5,13,14,16,7,15,17,19,18,26,25,28,27,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s6;s17;s19;;s7s23;d5;d6;d7;s16;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.9981,4.1641,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;4.1686,6.3933,0;3.404,5.7488,0;1.5057,4.2509,0;

Duplicates ChEBI31465

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.sdf

Formula	C₂₄H₃₂O₅
MW	400.51
InChIKey	DRSFVGQMPYTGJY-UHFFFAOYNA-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	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.5461
PSA	80.67
MR	110.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.03464
PM7_Total_Energy_ev	-4856.91663
PM7_Electronic_Energy_ev	-45814.822
PM7_Dipole_Debye	2.5592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	385.8
PM7_COSMO_Volue_cubic_ang	496.85
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.862142520864541
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)C)OC(=O)CC)C)O)C
Canonical_SMILES	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)C
InChI	1/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3
InChI_3D	1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:23,20,21,22,24,8,9,1,10,3,11,2,12,6,4,5,13,14,16,7,15,17,19,18,26,25,28,27,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s6;s17;s19;;s7s23;d5;d6;d7;s16;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.9981,4.1641,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;4.1686,6.3933,0;3.404,5.7488,0;1.5057,4.2509,0;
Duplicates	ChEBI31465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31465.sdf