CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186618 (101130)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey BKSILWCNOQPQDI-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.2831

PSA 57.53

MR 110.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.01851

PM7_Total_Energy_ev -4348.53248

PM7_Electronic_Energy_ev -42010.40656

PM7_Dipole_Debye 3.50157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.949

PM7_COSMO_Area_square_ang 382.32

PM7_COSMO_Volue_cubic_ang 498.05

PM7_Electron_Affinity_ev -0.949

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 1.736629569065025

OPENEYE_Name (4~{R})-4-[(5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-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=CC2CCC3C4CCC(C4(C(CC3C2(CC1)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]2CC[C@H]2[C@]1(C)CCC=C2)C

InChI 1/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,1,4,2,23,6,7,9,8,22,5,10,24,11,12,15,13,14,16,3,17,18,27,25,26/E:(26,27)/F:21,19,20,1,4,2,23,6,7,9,8,22,5,10,24,11,12,15,13,14,16,3,17,18,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;s8;;s2s6;s7;s8s12;s10s12;s9;s10;s5s11s14;s13s15s16;s17;s18;;s3;s22;s15s21s23;d3;s3;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:;.8679,-.4977,0;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7371,0,0;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;7.3251,5.9595,0;6.2089,7.2839,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;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;.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;1.859,4.28,0;

Duplicates ChEBI186618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	BKSILWCNOQPQDI-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.2831
PSA	57.53
MR	110.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.01851
PM7_Total_Energy_ev	-4348.53248
PM7_Electronic_Energy_ev	-42010.40656
PM7_Dipole_Debye	3.50157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.949
PM7_COSMO_Area_square_ang	382.32
PM7_COSMO_Volue_cubic_ang	498.05
PM7_Electron_Affinity_ev	-0.949
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	1.736629569065025
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-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=CC2CCC3C4CCC(C4(C(CC3C2(CC1)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]2CC[C@H]2[C@]1(C)CCC=C2)C
InChI	1/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,1,4,2,23,6,7,9,8,22,5,10,24,11,12,15,13,14,16,3,17,18,27,25,26/E:(26,27)/F:21,19,20,1,4,2,23,6,7,9,8,22,5,10,24,11,12,15,13,14,16,3,17,18,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;;s8;;s2s6;s7;s8s12;s10s12;s9;s10;s5s11s14;s13s15s16;s17;s18;;s3;s22;s15s21s23;d3;s3;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:;.8679,-.4977,0;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7371,0,0;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;7.3251,5.9595,0;6.2089,7.2839,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;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;.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;1.859,4.28,0;
Duplicates	ChEBI186618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186618.sdf