CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49270 (14217)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey DJVAMCYXFUWMLS-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.3822

PSA 74.6

MR 110.692

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.67318

PM7_Total_Energy_ev -4589.22358

PM7_Electronic_Energy_ev -42220.04509

PM7_Dipole_Debye 4.54393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 387.73

PM7_COSMO_Volue_cubic_ang 496.18

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 2.8230192567187675

OPENEYE_Name (4~{R})-4-[(8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2C3CCC(C3(C(CC2C4(C1=CC(=O)CC4)C)O)C)C(C)CCC(=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]2C=CC2=CC(=O)CC[C@]12C)C

InChI 1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,1,3,10,9,22,7,8,2,11,24,4,5,12,15,13,14,16,6,17,18,25,28,26,27/E:(27,28)/F:21,19,20,23,1,3,10,9,22,7,8,2,11,24,4,5,12,15,13,14,16,6,17,18,25,28,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;s9;;s3;s9s12;s11s12;s10;s11;s4s8s14;s13s15s16;s17;s18;;s6;s22;s15s21s23;d5;d6;s6;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;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;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;2.3515,4.366,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;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;1.859,4.28,0;

Duplicates ChEBI49270;ChEBI156192_s0;ChEBI172621_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	DJVAMCYXFUWMLS-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.3822
PSA	74.6
MR	110.692
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.67318
PM7_Total_Energy_ev	-4589.22358
PM7_Electronic_Energy_ev	-42220.04509
PM7_Dipole_Debye	4.54393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	387.73
PM7_COSMO_Volue_cubic_ang	496.18
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	2.8230192567187675
OPENEYE_Name	(4~{R})-4-[(8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2C3CCC(C3(C(CC2C4(C1=CC(=O)CC4)C)O)C)C(C)CCC(=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]2C=CC2=CC(=O)CC[C@]12C)C
InChI	1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,1,3,10,9,22,7,8,2,11,24,4,5,12,15,13,14,16,6,17,18,25,28,26,27/E:(27,28)/F:21,19,20,23,1,3,10,9,22,7,8,2,11,24,4,5,12,15,13,14,16,6,17,18,25,28,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;s9;;s3;s9s12;s11s12;s10;s11;s4s8s14;s13s15s16;s17;s18;;s6;s22;s15s21s23;d5;d6;s6;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;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;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;2.3515,4.366,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;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;1.859,4.28,0;
Duplicates	ChEBI49270;ChEBI156192_s0;ChEBI172621_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49270.sdf