CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188213 (102570)

Formula C₂₄H₃₆O₂

MW 356.55

InChIKey RZERMLCGRJKRCR-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 -123.00905

PM7_Total_Energy_ev -4025.99137

PM7_Electronic_Energy_ev -37651.03397

PM7_Dipole_Debye 2.05039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 377.17

PM7_COSMO_Volue_cubic_ang 481.15

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 1.7741263434963808

OPENEYE_Name (4~{R})-4-[(5~{S},10~{S},13~{R},14~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2C(=CCC3(C2CCC3C(C)CCC(=O)O)C)C4(CCCCC4C1)C

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCCC2)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/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(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/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(H,25,26)/t16-,17+,19-,20+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,8,9,11,23,6,1,12,10,22,2,13,7,24,15,3,16,14,4,5,17,18,25,26/E:(25,26)/F:21,19,20,8,9,11,23,6,1,12,10,22,2,13,7,24,15,3,16,14,4,5,17,18,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;s1;s2;;s8;;s8;s10;s9;s3s10;s6s11;s12;s4s13s15;s7s14s16;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:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;2.6037,-.4989,0;3.4743,3.0237,0;;0,1.0056,0;6.0915,1.5061,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;3.9075,-.2483,0;2.1634,2.7691,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;

Duplicates ChEBI188213

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.sdf

Formula	C₂₄H₃₆O₂
MW	356.55
InChIKey	RZERMLCGRJKRCR-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	-123.00905
PM7_Total_Energy_ev	-4025.99137
PM7_Electronic_Energy_ev	-37651.03397
PM7_Dipole_Debye	2.05039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	377.17
PM7_COSMO_Volue_cubic_ang	481.15
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	1.7741263434963808
OPENEYE_Name	(4~{R})-4-[(5~{S},10~{S},13~{R},14~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C(=CCC3(C2CCC3C(C)CCC(=O)O)C)C4(CCCCC4C1)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCCC2)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/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(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/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(H,25,26)/t16-,17+,19-,20+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,8,9,11,23,6,1,12,10,22,2,13,7,24,15,3,16,14,4,5,17,18,25,26/E:(25,26)/F:21,19,20,8,9,11,23,6,1,12,10,22,2,13,7,24,15,3,16,14,4,5,17,18,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;s1;s2;;s8;;s8;s10;s9;s3s10;s6s11;s12;s4s13s15;s7s14s16;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:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;2.6037,-.4989,0;3.4743,3.0237,0;;0,1.0056,0;6.0915,1.5061,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;3.9075,-.2483,0;2.1634,2.7691,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;
Duplicates	ChEBI188213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188213.sdf