CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4848_p0 (2005)

Formula C₂₅H₃₉NO₆

MW 449.59

InChIKey DFDLSTQZQLKKOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.6092

PSA 93.14

MR 121.781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.67951

PM7_Total_Energy_ev -5555.95189

PM7_Electronic_Energy_ev -52960.07213

PM7_Dipole_Debye 1.84705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 454.04

PM7_COSMO_Volue_cubic_ang 561.51

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 2.3239697908377854

OPENEYE_Name methyl (1~{S},4~{a}~{R},4~{b}~{S},7~{E},8~{R},8~{a}~{S},10~{R},10~{a}~{R})-7-[2-[2-(dimethylamino)ethoxy]-2-oxo-ethylidene]-10-hydroxy-1,4~{a},8-trimethyl-9-oxo-2,3,4,4~{b},5,6,8,8~{a},10,10~{a}-decahydrophenanthrene-1-carboxylate

SMILES C1(=CC(=O)OCCN(C)C)CCC2C(C1C)C(=O)C(C3C2(CCCC3(C(=O)OC)C)C)O

Canonical_SMILES COC(=O)[C@@]1(C)CCC[C@]2([C@H]1[C@@H](O)C(=O)[C@@H]1[C@@H]2CC/C(=CC(=O)OCCN(C)C)/[C@@H]1C)C

InChI 1/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3

InChI_3D 1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1

AuxInfo 1/0/N:18,20,19,21,22,23,8,6,7,10,9,24,25,3,11,1,14,4,12,2,13,15,5,17,16,26,28,27,30,29,32,31/E:(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;;s1;s6;;s8;s8;s1;s2s11;s2;s7s12;s13;s5s9s15;s10s14s15;s11;s16;s17;;;;;s24;s21s22s24;d2;d4;d5;s13;s4s25;s5s23;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:;2.0203,1.7335,0;-1.75,.0122,0;-2.256,-.8504,0;6.1842,1.4479,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;.5098,.866,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;-1.1301,1.4768,0;4.2347,2.5769,0;4.0202,-.0268,0;-4.28,-4.3005,0;-2.7861,-5.1769,0;7.3008,2.7721,0;-2.774,-3.4449,0;-2.268,-2.5824,0;-3.28,-4.3074,0;1.5231,2.6011,0;-3.2559,-.8434,0;6.9487,.8033,0;2.7303,3.4569,0;-1.762,-1.7198,0;6.3603,2.4323,0;-1.9969,.4469,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.5998,1.3578,0;2.0098,.8577,0;3.4995,1.9011,0;1.5078,-.0117,0;3.0288,.8539,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;-4.2765,-3.8005,0;-4.2835,-4.8005,0;-4.78,-4.297,0;-3.2208,-5.4239,0;-2.5391,-5.6116,0;-2.3513,-4.9299,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-3.2053,-3.1919,0;-2.3428,-3.6979,0;-1.8368,-2.8354,0;-2.6993,-2.3294,0;3.1143,3.7772,0;

Duplicates ChEBI4848_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.sdf

Formula	C₂₅H₃₉NO₆
MW	449.59
InChIKey	DFDLSTQZQLKKOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.6092
PSA	93.14
MR	121.781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.67951
PM7_Total_Energy_ev	-5555.95189
PM7_Electronic_Energy_ev	-52960.07213
PM7_Dipole_Debye	1.84705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	454.04
PM7_COSMO_Volue_cubic_ang	561.51
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	2.3239697908377854
OPENEYE_Name	methyl (1~{S},4~{a}~{R},4~{b}~{S},7~{E},8~{R},8~{a}~{S},10~{R},10~{a}~{R})-7-[2-[2-(dimethylamino)ethoxy]-2-oxo-ethylidene]-10-hydroxy-1,4~{a},8-trimethyl-9-oxo-2,3,4,4~{b},5,6,8,8~{a},10,10~{a}-decahydrophenanthrene-1-carboxylate
SMILES	C1(=CC(=O)OCCN(C)C)CCC2C(C1C)C(=O)C(C3C2(CCCC3(C(=O)OC)C)C)O
Canonical_SMILES	COC(=O)[C@@]1(C)CCC[C@]2([C@H]1[C@@H](O)C(=O)[C@@H]1[C@@H]2CC/C(=CC(=O)OCCN(C)C)/[C@@H]1C)C
InChI	1/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3
InChI_3D	1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1
AuxInfo	1/0/N:18,20,19,21,22,23,8,6,7,10,9,24,25,3,11,1,14,4,12,2,13,15,5,17,16,26,28,27,30,29,32,31/E:(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;;s1;s6;;s8;s8;s1;s2s11;s2;s7s12;s13;s5s9s15;s10s14s15;s11;s16;s17;;;;;s24;s21s22s24;d2;d4;d5;s13;s4s25;s5s23;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:;2.0203,1.7335,0;-1.75,.0122,0;-2.256,-.8504,0;6.1842,1.4479,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;.5098,.866,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;-1.1301,1.4768,0;4.2347,2.5769,0;4.0202,-.0268,0;-4.28,-4.3005,0;-2.7861,-5.1769,0;7.3008,2.7721,0;-2.774,-3.4449,0;-2.268,-2.5824,0;-3.28,-4.3074,0;1.5231,2.6011,0;-3.2559,-.8434,0;6.9487,.8033,0;2.7303,3.4569,0;-1.762,-1.7198,0;6.3603,2.4323,0;-1.9969,.4469,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.5998,1.3578,0;2.0098,.8577,0;3.4995,1.9011,0;1.5078,-.0117,0;3.0288,.8539,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;-4.2765,-3.8005,0;-4.2835,-4.8005,0;-4.78,-4.297,0;-3.2208,-5.4239,0;-2.5391,-5.6116,0;-2.3513,-4.9299,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-3.2053,-3.1919,0;-2.3428,-3.6979,0;-1.8368,-2.8354,0;-2.6993,-2.3294,0;3.1143,3.7772,0;
Duplicates	ChEBI4848_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p0.sdf