CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188238 (102592)

Formula C₂₄H₃₆O₂

MW 356.55

InChIKey IFYQGXDHHNLPLR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 6.3765

PSA 37.3

MR 109.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.57862

PM7_Total_Energy_ev -4025.9671

PM7_Electronic_Energy_ev -37639.08606

PM7_Dipole_Debye 1.81008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 377.67

PM7_COSMO_Volue_cubic_ang 478.13

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -3.952

PM7_Electronigativity_ev 3.952

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 1.6235243243243243

OPENEYE_Name (4~{R})-4-[(5~{S},9~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,7,9,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2(C(=C3C1C4(CCCCC4CC3)C)CCC2C(C)CCC(=O)O)C

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CCC2=C3[C@H](C=C[C@]12C)[C@@]1(C)CCCC[C@H]1CC3)C

InChI 1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,10,11,12,23,8,6,9,7,22,1,13,2,24,15,3,16,4,14,5,18,17,25,26/E:(25,26)/F:21,20,19,10,11,12,23,8,6,9,7,22,1,13,2,24,15,3,16,4,14,5,18,17,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s4;s6;s7;;s10;s10;s11;s1s3;s8s12;s9;s2s4s16;s13s14s15;s17;s18;;s5;s22;s16s21s23;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;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 ChEBI188238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.sdf

Formula	C₂₄H₃₆O₂
MW	356.55
InChIKey	IFYQGXDHHNLPLR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	6.3765
PSA	37.3
MR	109.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.57862
PM7_Total_Energy_ev	-4025.9671
PM7_Electronic_Energy_ev	-37639.08606
PM7_Dipole_Debye	1.81008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	377.67
PM7_COSMO_Volue_cubic_ang	478.13
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-3.952
PM7_Electronigativity_ev	3.952
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	1.6235243243243243
OPENEYE_Name	(4~{R})-4-[(5~{S},9~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,7,9,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(=C3C1C4(CCCCC4CC3)C)CCC2C(C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CCC2=C3[C@H](C=C[C@]12C)[C@@]1(C)CCCC[C@H]1CC3)C
InChI	1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,10,11,12,23,8,6,9,7,22,1,13,2,24,15,3,16,4,14,5,18,17,25,26/E:(25,26)/F:21,20,19,10,11,12,23,8,6,9,7,22,1,13,2,24,15,3,16,4,14,5,18,17,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s4;s6;s7;;s10;s10;s11;s1s3;s8s12;s9;s2s4s16;s13s14s15;s17;s18;;s5;s22;s16s21s23;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;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	ChEBI188238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188238.sdf