CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193197 (106574)

Formula C₂₄H₄₀O₄

MW 392.58

InChIKey ASBYOUYQSVMWJM-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 71

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 4.36

logP 4.4779

PSA 77.76

MR 112.601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.23308

PM7_Total_Energy_ev -4671.21155

PM7_Electronic_Energy_ev -46006.39121

PM7_Dipole_Debye 3.72342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev 0.936

PM7_COSMO_Area_square_ang 391.79

PM7_COSMO_Volue_cubic_ang 511.45

PM7_Electron_Affinity_ev -0.936

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 10.848

PM7_Global_Hardness_ev 5.424

PM7_Global_Softness_ev 0.18436578171091444

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.356

PM7_Electrophilicity_ev 1.8567610619469026

OPENEYE_Name (4~{R})-4-[(5~{S},8~{S},9~{S},10~{S},11~{R},12~{S},13~{R},14~{S},17~{R})-11,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C(=O)(CCC(C1CCC2C1(C(C(C3C2CCC4C3(CCCC4)C)O)O)C)C)O

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C

InChI 1/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/t14-,15+,16+,17-,18+,20-,21-,22-,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,2,3,4,23,5,6,8,7,22,9,24,10,11,14,12,1,13,15,16,17,18,25,26,27,28/E:(25,26)/F:21,19,20,2,3,4,23,5,6,8,7,22,9,24,10,11,14,12,1,13,15,16,17,18,26,25,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s3;s4s5;s6;s7s11;s11;s8;s13;s15;s9s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;d1;s1;s15;s16;s2;s2;s3;s3;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:6.3847,6.2994,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;1.6123,2.3437,0;2.3515,4.366,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.4257,2.9894,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;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;1.29,2.726,0;1.859,4.28,0;

Duplicates ChEBI193197

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.sdf

Formula	C₂₄H₄₀O₄
MW	392.58
InChIKey	ASBYOUYQSVMWJM-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	71
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	4.36
logP	4.4779
PSA	77.76
MR	112.601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.23308
PM7_Total_Energy_ev	-4671.21155
PM7_Electronic_Energy_ev	-46006.39121
PM7_Dipole_Debye	3.72342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	0.936
PM7_COSMO_Area_square_ang	391.79
PM7_COSMO_Volue_cubic_ang	511.45
PM7_Electron_Affinity_ev	-0.936
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	10.848
PM7_Global_Hardness_ev	5.424
PM7_Global_Softness_ev	0.18436578171091444
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.356
PM7_Electrophilicity_ev	1.8567610619469026
OPENEYE_Name	(4~{R})-4-[(5~{S},8~{S},9~{S},10~{S},11~{R},12~{S},13~{R},14~{S},17~{R})-11,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(C(C3C2CCC4C3(CCCC4)C)O)O)C)C)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C
InChI	1/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/t14-,15+,16+,17-,18+,20-,21-,22-,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,2,3,4,23,5,6,8,7,22,9,24,10,11,14,12,1,13,15,16,17,18,25,26,27,28/E:(25,26)/F:21,19,20,2,3,4,23,5,6,8,7,22,9,24,10,11,14,12,1,13,15,16,17,18,26,25,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s3;s4s5;s6;s7s11;s11;s8;s13;s15;s9s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;d1;s1;s15;s16;s2;s2;s3;s3;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:6.3847,6.2994,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;1.6123,2.3437,0;2.3515,4.366,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.4257,2.9894,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;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;1.29,2.726,0;1.859,4.28,0;
Duplicates	ChEBI193197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193197.sdf