CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184208_s0 (98936)

Formula C₃₈H₅₅NO₇

MW 637.86

InChIKey DESUBBPDSFNHTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 5.5002

PSA 133.16

MR 178.186

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.09293

PM7_Total_Energy_ev -7663.75646

PM7_Electronic_Energy_ev -95458.97535

PM7_Dipole_Debye 6.27403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 560.63

PM7_COSMO_Volue_cubic_ang 800.98

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.245832057981834

OPENEYE_Name [(2~{R},3~{S},4~{a}~{S},5~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-14-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{a},14~{b}-tetradecahydro-1~{H}-picen-3-yl] 2-(methylamino)benzoate

SMILES c1ccc(c(c1)C(=O)OC2CC3(C(CC2(C=O)C)C4C(=O)CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C)NC

Canonical_SMILES CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3([C@@H]([C@H]2C[C@@]1(C)C=O)C(=O)C[C@H]1[C@@]3(C)CC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CO)O)C

InChI 1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3

InChI_3D 1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3/t23-,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-,37-,38+/m1/s1

AuxInfo 1/0/N:31,32,35,36,33,34,37,1,2,3,4,11,12,14,13,10,15,17,16,8,38,5,21,6,7,20,19,22,24,23,18,9,25,26,29,30,27,28,39,41,45,40,43,44,42,46/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;;s11;s12;;;;s7;s10;s11;s15s18;s12;s16;s17;s8s15s23;s14s19s20;s13s19;s17s18s27;s16s21s24;s20s22;s25;s26;s27;s28;s29;s30;;s30;s6s37;d7;d8;d9;s22;s24;s38;s9s23;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;/rC:11.9686,5.0343,0;12.3257,4.1002,0;10.982,5.1978,0;11.6898,3.3217,0;10.3461,4.4193,0;10.6967,3.4773,0;3.5105,3.0678,0;4.9756,5.9155,0;9.3595,4.5829,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.281,1.0517,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;;6.9982,4.0965,0;6.1565,1.5628,0;6.1179,4.5898,0;1.7692,1.0293,0;3.5317,1.0396,0;4.4023,1.5534,0;6.1432,2.582,0;.8855,-.5114,0;7.2253,5.9448,0;2.6365,.5315,0;3.524,2.0396,0;5.2662,2.057,0;7.6684,1.7239,0;1.5307,-1.2754,0;10.4185,1.7678,0;-.2373,-1.8537,0;10.0641,2.7029,0;3.4996,4.0677,0;3.9931,5.729,0;9.0079,5.519,0;-1.7231,.3056,0;6.7674,-.0771,0;-.879,-2.6207,0;8.7246,3.8103,0;12.2849,5.4215,0;12.8193,4.0206,0;10.8055,5.6656,0;11.8683,2.8547,0;5.1404,6.3876,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;-.1713,-.4697,0;7.1638,4.5683,0;6.648,1.6547,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;10.8861,1.945,0;9.951,1.5906,0;10.5957,1.3002,0;.1462,-2.1745,0;-.6208,-1.5329,0;9.5706,2.7832,0;-2.0449,-.0771,0;7.2605,-.1602,0;-.7072,-3.0903,0;

Duplicates ChEBI184208_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.sdf

Formula	C₃₈H₅₅NO₇
MW	637.86
InChIKey	DESUBBPDSFNHTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	5.5002
PSA	133.16
MR	178.186
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.09293
PM7_Total_Energy_ev	-7663.75646
PM7_Electronic_Energy_ev	-95458.97535
PM7_Dipole_Debye	6.27403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	560.63
PM7_COSMO_Volue_cubic_ang	800.98
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.245832057981834
OPENEYE_Name	[(2~{R},3~{S},4~{a}~{S},5~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-14-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{a},14~{b}-tetradecahydro-1~{H}-picen-3-yl] 2-(methylamino)benzoate
SMILES	c1ccc(c(c1)C(=O)OC2CC3(C(CC2(C=O)C)C4C(=O)CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C)NC
Canonical_SMILES	CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3([C@@H]([C@H]2C[C@@]1(C)C=O)C(=O)C[C@H]1[C@@]3(C)CC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CO)O)C
InChI	1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3
InChI_3D	1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3/t23-,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-,37-,38+/m1/s1
AuxInfo	1/0/N:31,32,35,36,33,34,37,1,2,3,4,11,12,14,13,10,15,17,16,8,38,5,21,6,7,20,19,22,24,23,18,9,25,26,29,30,27,28,39,41,45,40,43,44,42,46/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;;s11;s12;;;;s7;s10;s11;s15s18;s12;s16;s17;s8s15s23;s14s19s20;s13s19;s17s18s27;s16s21s24;s20s22;s25;s26;s27;s28;s29;s30;;s30;s6s37;d7;d8;d9;s22;s24;s38;s9s23;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;/rC:11.9686,5.0343,0;12.3257,4.1002,0;10.982,5.1978,0;11.6898,3.3217,0;10.3461,4.4193,0;10.6967,3.4773,0;3.5105,3.0678,0;4.9756,5.9155,0;9.3595,4.5829,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.281,1.0517,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;;6.9982,4.0965,0;6.1565,1.5628,0;6.1179,4.5898,0;1.7692,1.0293,0;3.5317,1.0396,0;4.4023,1.5534,0;6.1432,2.582,0;.8855,-.5114,0;7.2253,5.9448,0;2.6365,.5315,0;3.524,2.0396,0;5.2662,2.057,0;7.6684,1.7239,0;1.5307,-1.2754,0;10.4185,1.7678,0;-.2373,-1.8537,0;10.0641,2.7029,0;3.4996,4.0677,0;3.9931,5.729,0;9.0079,5.519,0;-1.7231,.3056,0;6.7674,-.0771,0;-.879,-2.6207,0;8.7246,3.8103,0;12.2849,5.4215,0;12.8193,4.0206,0;10.8055,5.6656,0;11.8683,2.8547,0;5.1404,6.3876,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;-.1713,-.4697,0;7.1638,4.5683,0;6.648,1.6547,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;10.8861,1.945,0;9.951,1.5906,0;10.5957,1.3002,0;.1462,-2.1745,0;-.6208,-1.5329,0;9.5706,2.7832,0;-2.0449,-.0771,0;7.2605,-.1602,0;-.7072,-3.0903,0;
Duplicates	ChEBI184208_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184208_s0.sdf