CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187434 (101857)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey PHWBNSIZNJXWFB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

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 4.12

logP 5.2032

PSA 57.53

MR 110.492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.02205

PM7_Total_Energy_ev -4321.13863

PM7_Electronic_Energy_ev -40239.508

PM7_Dipole_Debye 1.76086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 491.46

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.521399977920071

OPENEYE_Name (~{E},4~{S})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(=O)O)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](/C=C/C(=O)O)C)C)C1)C

InChI 1/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1

AuxInfo 1/1/N:23,21,22,4,1,6,10,8,3,11,9,12,13,7,24,2,18,14,17,16,15,5,19,20,27,25,26/E:(26,27)/F:23,21,22,4,1,6,10,8,3,11,9,12,13,7,24,2,18,14,17,16,15,5,19,20,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;s4s17s23;d5;s5;s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:2.6037,-.4989,0;1.7371,0,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;2.6036,-.9989,0;4.2094,6.1649,0;5.3257,4.8405,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;

Duplicates ChEBI187434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	PHWBNSIZNJXWFB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
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	4.12
logP	5.2032
PSA	57.53
MR	110.492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.02205
PM7_Total_Energy_ev	-4321.13863
PM7_Electronic_Energy_ev	-40239.508
PM7_Dipole_Debye	1.76086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	491.46
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.521399977920071
OPENEYE_Name	(~{E},4~{S})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(=O)O)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](/C=C/C(=O)O)C)C)C1)C
InChI	1/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1
AuxInfo	1/1/N:23,21,22,4,1,6,10,8,3,11,9,12,13,7,24,2,18,14,17,16,15,5,19,20,27,25,26/E:(26,27)/F:23,21,22,4,1,6,10,8,3,11,9,12,13,7,24,2,18,14,17,16,15,5,19,20,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;s4s17s23;d5;s5;s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:2.6037,-.4989,0;1.7371,0,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;2.6036,-.9989,0;4.2094,6.1649,0;5.3257,4.8405,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187434.sdf