CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179986 (95903)

Formula C₂₄H₃₄O₃

MW 370.53

InChIKey ZMSHFWQIVBSXGN-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 6

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 3.39

logP 5.5555

PSA 54.37

MR 109.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.93517

PM7_Total_Energy_ev -4294.17491

PM7_Electronic_Energy_ev -39281.08314

PM7_Dipole_Debye 2.82784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 382.73

PM7_COSMO_Volue_cubic_ang 483.97

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.801

PM7_Global_Hardness_ev 4.9005

PM7_Global_Softness_ev 0.2040608101214162

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.225125

PM7_Electrophilicity_ev 1.7441169523518008

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

SMILES C1=CC2(C(=C3C1C4(CCC(=O)CC4CC3)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)CCC(=O)C[C@H]1CC3)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/h11,13,15-16,19,21H,4-10,12,14H2,1-3H3,(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/h11,13,15-16,19,21H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,19-,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,11,7,12,8,22,9,1,13,2,10,24,15,5,3,16,4,14,6,18,17,25,26,27/E:(26,27)/F:21,20,19,23,11,7,12,8,22,9,1,13,2,10,24,15,5,3,16,4,14,6,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s4;s5;s5;s7;s8;s9;s1s3;s10s11;s12;s2s4s16;s13s14s15;s17;s18;;s6;s22;s16s21s23;d5;d6;s6;s1;s2;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;s27;/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;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;6.0928,2.5162,0;.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;-.8653,-.5013,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;.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 ChEBI179986

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.sdf

Formula	C₂₄H₃₄O₃
MW	370.53
InChIKey	ZMSHFWQIVBSXGN-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	6
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	3.39
logP	5.5555
PSA	54.37
MR	109.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.93517
PM7_Total_Energy_ev	-4294.17491
PM7_Electronic_Energy_ev	-39281.08314
PM7_Dipole_Debye	2.82784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	382.73
PM7_COSMO_Volue_cubic_ang	483.97
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.801
PM7_Global_Hardness_ev	4.9005
PM7_Global_Softness_ev	0.2040608101214162
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.225125
PM7_Electrophilicity_ev	1.7441169523518008
OPENEYE_Name	(4~{R})-4-[(5~{R},9~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(=C3C1C4(CCC(=O)CC4CC3)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)CCC(=O)C[C@H]1CC3)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/h11,13,15-16,19,21H,4-10,12,14H2,1-3H3,(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/h11,13,15-16,19,21H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,19-,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,11,7,12,8,22,9,1,13,2,10,24,15,5,3,16,4,14,6,18,17,25,26,27/E:(26,27)/F:21,20,19,23,11,7,12,8,22,9,1,13,2,10,24,15,5,3,16,4,14,6,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s4;s5;s5;s7;s8;s9;s1s3;s10s11;s12;s2s4s16;s13s14s15;s17;s18;;s6;s22;s16s21s23;d5;d6;s6;s1;s2;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;s27;/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;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;6.0928,2.5162,0;.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;-.8653,-.5013,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;.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	ChEBI179986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179986.sdf