CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16260 (12958)

Formula C₂₃H₃₈O₄

MW 378.55

InChIKey QYYDXDSPYPOWRO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

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 3.64

logP 4.0878

PSA 77.76

MR 107.794

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.56883

PM7_Total_Energy_ev -4521.63298

PM7_Electronic_Energy_ev -42929.43654

PM7_Dipole_Debye 3.34991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 381.13

PM7_COSMO_Volue_cubic_ang 492.29

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 11.068

PM7_Global_Hardness_ev 5.534

PM7_Global_Softness_ev 0.18070112034694616

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.3835

PM7_Electrophilicity_ev 1.9193061980484278

OPENEYE_Name (3~{R})-3-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]butanoic acid

SMILES C(=O)(CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)O

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

InChI 1/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1

AuxInfo 1/1/N:21,19,20,4,2,5,3,7,6,22,8,9,23,12,15,14,10,11,16,1,13,17,18,26,27,24,25/E:(26,27)/F:21,19,20,4,2,5,3,7,6,22,8,9,23,12,15,14,10,11,16,1,13,17,18,26,27,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;s14s21s22;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;s25;s26;s27;/rC:2.8019,5.8952,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;1.8175,5.7194,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.4952,6.1017,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates DB16260

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.sdf

Formula	C₂₃H₃₈O₄
MW	378.55
InChIKey	QYYDXDSPYPOWRO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
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	3.64
logP	4.0878
PSA	77.76
MR	107.794
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.56883
PM7_Total_Energy_ev	-4521.63298
PM7_Electronic_Energy_ev	-42929.43654
PM7_Dipole_Debye	3.34991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	381.13
PM7_COSMO_Volue_cubic_ang	492.29
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	11.068
PM7_Global_Hardness_ev	5.534
PM7_Global_Softness_ev	0.18070112034694616
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.3835
PM7_Electrophilicity_ev	1.9193061980484278
OPENEYE_Name	(3~{R})-3-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]butanoic acid
SMILES	C(=O)(CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)O)C)C)O)C
InChI	1/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
AuxInfo	1/1/N:21,19,20,4,2,5,3,7,6,22,8,9,23,12,15,14,10,11,16,1,13,17,18,26,27,24,25/E:(26,27)/F:21,19,20,4,2,5,3,7,6,22,8,9,23,12,15,14,10,11,16,1,13,17,18,26,27,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;s14s21s22;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;s25;s26;s27;/rC:2.8019,5.8952,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;1.8175,5.7194,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.4952,6.1017,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	DB16260
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16260.sdf