CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185901_s0 (100486)

Formula C₂₄H₃₅N₃O₆

MW 461.56

InChIKey GFJQQPYCTIQFPJ-MJFISYMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.4446

PSA 154.47

MR 120.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.94843

PM7_Total_Energy_ev -5751.10927

PM7_Electronic_Energy_ev -58281.35683

PM7_Dipole_Debye 11.40132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 409.91

PM7_COSMO_Volue_cubic_ang 548.11

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.859

PM7_Global_Hardness_ev 4.9295

PM7_Global_Softness_ev 0.20286033066233897

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.232375

PM7_Electrophilicity_ev 2.434841287148798

OPENEYE_Name [(~{E})-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-10-yl]methyleneamino]urea

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)O)C=NNC(=O)N)O)C)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@](C1)(O)CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NC(=O)N

InChI 1/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/f/h27H,25H2

InChI_3D 1S/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/b26-13+/t15-,16-,17-,18+,21-,22-,23+,24+/m1/s1

AuxInfo 1/1/N:24,10,8,9,7,12,11,14,13,1,15,6,4,2,19,16,17,18,3,5,21,20,22,23,26,25,27,31,28,29,32,33,30/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;;s10;s8;s7;s9;;s2s7;s8;s9s17;s10s15;s4s11s17;s12s16;s14s15s20;s13s18s21;s21;w4;s5;s5s25;d3;d5;s3s6;s19;s22;s23;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s26;s26;s27;s31;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;5.4824,-1.9424,0;7.3558,-.0741,0;1.3133,.9518,0;1.1194,-1.8637,0;4.6064,-2.115,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;3.7679,-1.5483,0;1.0471,-2.8712,0;4.3795,-5.125,0;6.1108,-5.2502,0;2.0284,-1.417,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;5.3547,-3.6877,0;2.8587,-1.9885,0;5.2802,-4.6905,0;2.7864,-2.9959,0;1.9574,-2.4218,0;6.3826,-1.5069,0;7.4288,.9233,0;6.4556,-.5095,0;-1.2577,1.2604,0;8.183,-.6359,0;.5008,1.5426,0;7.4865,-6.5017,0;6.1798,-4.2539,0;2.2141,-4.6497,0;-.2944,-.4041,0;5.0688,-1.6614,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;5.0909,-2.2385,0;4.8112,-1.6589,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;4.1158,-1.1892,0;3.4749,-1.1431,0;.5483,-2.8354,0;1.0113,-3.3699,0;4.0313,-5.4838,0;4.672,-5.5305,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;4.4906,-3.6178,0;3.6553,-3.0607,0;7.5101,-4.7668,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.8789,1.141,0;7.0151,1.2042,0;6.042,-.2286,0;7.971,-6.6251,0;6.5938,-4.5343,0;1.7231,-4.7443,0;

Duplicates ChEBI185901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.sdf

Formula	C₂₄H₃₅N₃O₆
MW	461.56
InChIKey	GFJQQPYCTIQFPJ-MJFISYMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.4446
PSA	154.47
MR	120.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.94843
PM7_Total_Energy_ev	-5751.10927
PM7_Electronic_Energy_ev	-58281.35683
PM7_Dipole_Debye	11.40132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	409.91
PM7_COSMO_Volue_cubic_ang	548.11
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.859
PM7_Global_Hardness_ev	4.9295
PM7_Global_Softness_ev	0.20286033066233897
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.232375
PM7_Electrophilicity_ev	2.434841287148798
OPENEYE_Name	[(~{E})-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-10-yl]methyleneamino]urea
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)O)C=NNC(=O)N)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@](C1)(O)CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NC(=O)N
InChI	1/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/f/h27H,25H2
InChI_3D	1S/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/b26-13+/t15-,16-,17-,18+,21-,22-,23+,24+/m1/s1
AuxInfo	1/1/N:24,10,8,9,7,12,11,14,13,1,15,6,4,2,19,16,17,18,3,5,21,20,22,23,26,25,27,31,28,29,32,33,30/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;;s10;s8;s7;s9;;s2s7;s8;s9s17;s10s15;s4s11s17;s12s16;s14s15s20;s13s18s21;s21;w4;s5;s5s25;d3;d5;s3s6;s19;s22;s23;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s26;s26;s27;s31;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;5.4824,-1.9424,0;7.3558,-.0741,0;1.3133,.9518,0;1.1194,-1.8637,0;4.6064,-2.115,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;3.7679,-1.5483,0;1.0471,-2.8712,0;4.3795,-5.125,0;6.1108,-5.2502,0;2.0284,-1.417,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;5.3547,-3.6877,0;2.8587,-1.9885,0;5.2802,-4.6905,0;2.7864,-2.9959,0;1.9574,-2.4218,0;6.3826,-1.5069,0;7.4288,.9233,0;6.4556,-.5095,0;-1.2577,1.2604,0;8.183,-.6359,0;.5008,1.5426,0;7.4865,-6.5017,0;6.1798,-4.2539,0;2.2141,-4.6497,0;-.2944,-.4041,0;5.0688,-1.6614,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;5.0909,-2.2385,0;4.8112,-1.6589,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;4.1158,-1.1892,0;3.4749,-1.1431,0;.5483,-2.8354,0;1.0113,-3.3699,0;4.0313,-5.4838,0;4.672,-5.5305,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;4.4906,-3.6178,0;3.6553,-3.0607,0;7.5101,-4.7668,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.8789,1.141,0;7.0151,1.2042,0;6.042,-.2286,0;7.971,-6.6251,0;6.5938,-4.5343,0;1.7231,-4.7443,0;
Duplicates	ChEBI185901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185901_s0.sdf