CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179987 (95904)

Formula C₂₄H₃₄O₃

MW 370.53

InChIKey USLKURCLVONKPN-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.4114

PSA 54.37

MR 109.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.57841

PM7_Total_Energy_ev -4293.91628

PM7_Electronic_Energy_ev -38974.24888

PM7_Dipole_Debye 4.22387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev 0.757

PM7_COSMO_Area_square_ang 383.13

PM7_COSMO_Volue_cubic_ang 483.09

PM7_Electron_Affinity_ev -0.757

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 10.08

PM7_Global_Hardness_ev 5.04

PM7_Global_Softness_ev 0.1984126984126984

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.26

PM7_Electrophilicity_ev 1.819850099206349

OPENEYE_Name (4~{R})-4-[(5~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,4,5,6,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2(C(C3=CCC4CC(=O)CCC4(C31)C)CCC2C(C)CCC(=O)O)C

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

InChI 1/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,13,15-16,19-21H,4-5,7-10,12,14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,13,15-16,19-21H,4-5,7-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,7,3,12,11,22,8,1,10,2,9,24,15,5,4,16,14,13,6,18,17,25,26,27/E:(26,27)/F:21,20,19,23,7,3,12,11,22,8,1,10,2,9,24,15,5,4,16,14,13,6,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s5;s5;s8;;s11;s1s4;s4s11;s7s9;s12;s2s14s16;s10s13s15;s17;s18;;s6;s22;s16s21s23;d5;d6;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;3.4759,1.0071,0;;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;4.3477,1.5084,0;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;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.9151,1.7591,0;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;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 ChEBI179987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.sdf

Formula	C₂₄H₃₄O₃
MW	370.53
InChIKey	USLKURCLVONKPN-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.4114
PSA	54.37
MR	109.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.57841
PM7_Total_Energy_ev	-4293.91628
PM7_Electronic_Energy_ev	-38974.24888
PM7_Dipole_Debye	4.22387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	0.757
PM7_COSMO_Area_square_ang	383.13
PM7_COSMO_Volue_cubic_ang	483.09
PM7_Electron_Affinity_ev	-0.757
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	10.08
PM7_Global_Hardness_ev	5.04
PM7_Global_Softness_ev	0.1984126984126984
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.26
PM7_Electrophilicity_ev	1.819850099206349
OPENEYE_Name	(4~{R})-4-[(5~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,4,5,6,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(C3=CCC4CC(=O)CCC4(C31)C)CCC2C(C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C=C[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,13,15-16,19-21H,4-5,7-10,12,14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,13,15-16,19-21H,4-5,7-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,7,3,12,11,22,8,1,10,2,9,24,15,5,4,16,14,13,6,18,17,25,26,27/E:(26,27)/F:21,20,19,23,7,3,12,11,22,8,1,10,2,9,24,15,5,4,16,14,13,6,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s5;s5;s8;;s11;s1s4;s4s11;s7s9;s12;s2s14s16;s10s13s15;s17;s18;;s6;s22;s16s21s23;d5;d6;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;3.4759,1.0071,0;;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;4.3477,1.5084,0;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;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.9151,1.7591,0;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;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	ChEBI179987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179987.sdf