CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4848_p7 (2006)

Formula C₂₅H₄₀NO₆

MW 450.59

InChIKey DFDLSTQZQLKKOB-ROBGHLMXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.1921

PSA 94.34

MR 123.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.59956

PM7_Total_Energy_ev -5562.90118

PM7_Electronic_Energy_ev -53288.03891

PM7_Dipole_Debye 40.12626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 456.4

PM7_COSMO_Volue_cubic_ang 567.19

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -7.9185

PM7_Electronigativity_ev 7.9185

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 8.709910022225309

OPENEYE_Name 2-[(2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},8~{S},8~{a}~{R},9~{R},10~{a}~{S})-9-hydroxy-8-methoxycarbonyl-1,4~{b},8-trimethyl-10-oxo-1,3,4,4~{a},5,6,7,8~{a},9,10~{a}-decahydrophenanthren-2-ylidene]acetyl]oxyethyl-dimethyl-ammonium

SMILES C1(=CC(=O)OCC[NH+](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)OCC[NH+](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/p+1/fC25H40NO6/h26H/q+1

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/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;2.0203,1.7335,0;-1,.007,0;-1.4939,.8764,0;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;.6898,1.8497,0;4.2347,2.5769,0;4.0202,-.0268,0;-3.1063,3.9858,0;-4.4698,4.3613,0;7.3008,2.7721,0;-3.4818,2.6224,0;-2.9879,1.7529,0;-3.9758,3.4918,0;1.5231,2.6011,0;-.9879,1.739,0;6.9487,.8033,0;2.7303,3.4569,0;-2.4939,.8834,0;6.3603,2.4323,0;-1.253,-.4243,0;.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;.0412,1.0405,0;2.0098,.8577,0;3.4995,1.9011,0;1.5078,-.0117,0;3.0288,.8539,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;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;-2.8593,3.5511,0;-3.3533,4.4205,0;-2.6716,4.2328,0;-4.035,4.6083,0;-4.9045,4.1143,0;-4.7168,4.7961,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-3.0471,2.8693,0;-3.9166,2.3754,0;-3.4226,1.5059,0;-2.5531,1.9999,0;3.1143,3.7772,0;-4.4106,3.2449,0;

Duplicates ChEBI4848_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.sdf

Formula	C₂₅H₄₀NO₆
MW	450.59
InChIKey	DFDLSTQZQLKKOB-ROBGHLMXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.1921
PSA	94.34
MR	123.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.59956
PM7_Total_Energy_ev	-5562.90118
PM7_Electronic_Energy_ev	-53288.03891
PM7_Dipole_Debye	40.12626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	456.4
PM7_COSMO_Volue_cubic_ang	567.19
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-7.9185
PM7_Electronigativity_ev	7.9185
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	8.709910022225309
OPENEYE_Name	2-[(2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},8~{S},8~{a}~{R},9~{R},10~{a}~{S})-9-hydroxy-8-methoxycarbonyl-1,4~{b},8-trimethyl-10-oxo-1,3,4,4~{a},5,6,7,8~{a},9,10~{a}-decahydrophenanthren-2-ylidene]acetyl]oxyethyl-dimethyl-ammonium
SMILES	C1(=CC(=O)OCC[NH+](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)OCC[NH+](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/p+1/fC25H40NO6/h26H/q+1
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/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;2.0203,1.7335,0;-1,.007,0;-1.4939,.8764,0;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;.6898,1.8497,0;4.2347,2.5769,0;4.0202,-.0268,0;-3.1063,3.9858,0;-4.4698,4.3613,0;7.3008,2.7721,0;-3.4818,2.6224,0;-2.9879,1.7529,0;-3.9758,3.4918,0;1.5231,2.6011,0;-.9879,1.739,0;6.9487,.8033,0;2.7303,3.4569,0;-2.4939,.8834,0;6.3603,2.4323,0;-1.253,-.4243,0;.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;.0412,1.0405,0;2.0098,.8577,0;3.4995,1.9011,0;1.5078,-.0117,0;3.0288,.8539,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;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;-2.8593,3.5511,0;-3.3533,4.4205,0;-2.6716,4.2328,0;-4.035,4.6083,0;-4.9045,4.1143,0;-4.7168,4.7961,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-3.0471,2.8693,0;-3.9166,2.3754,0;-3.4226,1.5059,0;-2.5531,1.9999,0;3.1143,3.7772,0;-4.4106,3.2449,0;
Duplicates	ChEBI4848_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4848_p7.sdf