CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193541 (106872)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey AIBUGMOPZPLNNP-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.2539

PSA 77.76

MR 112.127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.96301

PM7_Total_Energy_ev -4643.65576

PM7_Electronic_Energy_ev -45190.96991

PM7_Dipole_Debye 4.57387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.988

PM7_COSMO_Area_square_ang 386.99

PM7_COSMO_Volue_cubic_ang 509.24

PM7_Electron_Affinity_ev -0.988

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 1.6926090140164332

OPENEYE_Name (4~{R})-4-[(5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-7,12-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2CC(C3C4CCC(C4(C(CC3C2(CC1)C)O)C)C(C)CCC(=O)O)O

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

InChI 1/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4,6,14-20,22,25-26H,5,7-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4,6,14-20,22,25-26H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,1,4,2,23,7,6,22,5,8,9,24,10,14,11,12,15,16,3,13,17,18,27,28,25,26/E:(27,28)/F:21,19,20,1,4,2,23,7,6,22,5,8,9,24,10,14,11,12,15,16,3,13,17,18,27,28,26,25/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;;s2s8;s6;s9;s11s12;s7;s8s13;s9;s5s10s12;s11s14s16;s17;s18;;s3;s22;s14s21s23;d3;s3;s15;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:;.8679,-.4977,0;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;4.0711,-1.643,0;2.3515,4.366,0;-.4326,-.2506,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;3.796,3.4064,0;.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;3.0641,4.8083,0;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;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI193541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	AIBUGMOPZPLNNP-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.2539
PSA	77.76
MR	112.127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.96301
PM7_Total_Energy_ev	-4643.65576
PM7_Electronic_Energy_ev	-45190.96991
PM7_Dipole_Debye	4.57387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.988
PM7_COSMO_Area_square_ang	386.99
PM7_COSMO_Volue_cubic_ang	509.24
PM7_Electron_Affinity_ev	-0.988
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	1.6926090140164332
OPENEYE_Name	(4~{R})-4-[(5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-7,12-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2CC(C3C4CCC(C4(C(CC3C2(CC1)C)O)C)C(C)CCC(=O)O)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC=C2)C
InChI	1/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4,6,14-20,22,25-26H,5,7-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4,6,14-20,22,25-26H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,1,4,2,23,7,6,22,5,8,9,24,10,14,11,12,15,16,3,13,17,18,27,28,25,26/E:(27,28)/F:21,19,20,1,4,2,23,7,6,22,5,8,9,24,10,14,11,12,15,16,3,13,17,18,27,28,26,25/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;;s2s8;s6;s9;s11s12;s7;s8s13;s9;s5s10s12;s11s14s16;s17;s18;;s3;s22;s14s21s23;d3;s3;s15;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:;.8679,-.4977,0;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;4.0711,-1.643,0;2.3515,4.366,0;-.4326,-.2506,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;3.796,3.4064,0;.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;3.0641,4.8083,0;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;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI193541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193541.sdf