CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16026_t0 (12739)

Formula C₃₈H₅₅NO₁₀

MW 685.85

InChIKey WTAVOESJEWSDJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 109

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 10

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.01

logP 6.967

PSA 161.18

MR 186.555

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.26828

PM7_Total_Energy_ev -8546.61589

PM7_Electronic_Energy_ev -92678.9956

PM7_Dipole_Debye 4.91478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 675.76

PM7_COSMO_Volue_cubic_ang 855.7

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.093276847260854

OPENEYE_Name [2-methoxy-4-[(~{E})-3-(4-nitrooxybutoxy)-3-oxo-prop-1-enyl]phenyl] (4~{R})-4-[(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]pentanoate

SMILES c1cc(c(cc1C=CC(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C

Canonical_SMILES COc1cc(/C=C/C(=O)OCCCCO[N](=O)O)ccc1OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3

InChI_3D 1S/C38H56NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3,(H,44,45)/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

AuxInfo 1/0/N:30,28,29,31,34,35,33,1,7,13,11,2,32,8,14,12,16,15,36,37,3,17,18,38,4,21,24,23,19,20,25,5,6,9,10,22,26,27,39,44,45,41,42,40,43,47,48,49,46/E:(44,45)/CRV:39.5/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s11;;s12;s14;;;s11;s12;s17s18;s19s20;s13;s14s17;s18s22;s16s20s21;s15s19s23;s26;s27;;;s10;s32;;s34;s34;s35;s23s30s33;;s39;d9;d10;d39;s24;s25;s5s10;s6s31;s9s36;s37s39;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:.2285,8.9576,0;.873,8.1929,0;-1.1014,7.8432,0;-.757,8.7875,0;.5285,7.2486,0;-.4605,7.0689,0;-1.3981,9.555,0;-2.3833,9.3835,0;-3.0244,10.1509,0;2.1574,6.6598,0;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;-1.7881,5.9566,0;2.8019,5.8952,0;3.4464,5.1306,0;-5.2918,11.5143,0;-5.9329,12.2818,0;-4.6507,10.7469,0;-6.574,13.0492,0;4.0908,4.366,0;-8.2003,13.6451,0;-8.8414,14.4126,0;-2.6803,11.0899,0;2.4973,7.6003,0;-8.5444,12.7062,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;-.8032,6.1295,0;-4.0096,9.9794,0;-7.2151,13.8166,0;.3999,9.4273,0;1.3653,8.2801,0;-1.5942,7.7582,0;-1.226,10.0244,0;-2.5553,8.914,0;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;-1.8746,6.449,0;-1.7017,5.4641,0;-2.2806,5.8701,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;-4.9081,11.8349,0;-5.6755,11.1938,0;-6.3166,11.9612,0;-5.5492,12.6023,0;-4.2669,11.0674,0;-5.0344,10.4263,0;-6.9577,12.7286,0;-6.1903,13.3698,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates DB16026_t0;DB16026_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.sdf

Formula	C₃₈H₅₅NO₁₀
MW	685.85
InChIKey	WTAVOESJEWSDJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	109
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	10
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.01
logP	6.967
PSA	161.18
MR	186.555
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.26828
PM7_Total_Energy_ev	-8546.61589
PM7_Electronic_Energy_ev	-92678.9956
PM7_Dipole_Debye	4.91478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	675.76
PM7_COSMO_Volue_cubic_ang	855.7
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.093276847260854
OPENEYE_Name	[2-methoxy-4-[(~{E})-3-(4-nitrooxybutoxy)-3-oxo-prop-1-enyl]phenyl] (4~{R})-4-[(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]pentanoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCCO[N+](=O)[O-])OC)OC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C
Canonical_SMILES	COc1cc(/C=C/C(=O)OCCCCO[N](=O)O)ccc1OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3
InChI_3D	1S/C38H56NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3,(H,44,45)/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1
AuxInfo	1/0/N:30,28,29,31,34,35,33,1,7,13,11,2,32,8,14,12,16,15,36,37,3,17,18,38,4,21,24,23,19,20,25,5,6,9,10,22,26,27,39,44,45,41,42,40,43,47,48,49,46/E:(44,45)/CRV:39.5/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s11;;s12;s14;;;s11;s12;s17s18;s19s20;s13;s14s17;s18s22;s16s20s21;s15s19s23;s26;s27;;;s10;s32;;s34;s34;s35;s23s30s33;;s39;d9;d10;d39;s24;s25;s5s10;s6s31;s9s36;s37s39;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:.2285,8.9576,0;.873,8.1929,0;-1.1014,7.8432,0;-.757,8.7875,0;.5285,7.2486,0;-.4605,7.0689,0;-1.3981,9.555,0;-2.3833,9.3835,0;-3.0244,10.1509,0;2.1574,6.6598,0;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;-1.7881,5.9566,0;2.8019,5.8952,0;3.4464,5.1306,0;-5.2918,11.5143,0;-5.9329,12.2818,0;-4.6507,10.7469,0;-6.574,13.0492,0;4.0908,4.366,0;-8.2003,13.6451,0;-8.8414,14.4126,0;-2.6803,11.0899,0;2.4973,7.6003,0;-8.5444,12.7062,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;-.8032,6.1295,0;-4.0096,9.9794,0;-7.2151,13.8166,0;.3999,9.4273,0;1.3653,8.2801,0;-1.5942,7.7582,0;-1.226,10.0244,0;-2.5553,8.914,0;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;-1.8746,6.449,0;-1.7017,5.4641,0;-2.2806,5.8701,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;-4.9081,11.8349,0;-5.6755,11.1938,0;-6.3166,11.9612,0;-5.5492,12.6023,0;-4.2669,11.0674,0;-5.0344,10.4263,0;-6.9577,12.7286,0;-6.1903,13.3698,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	DB16026_t0;DB16026_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16026_t0.sdf