CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00728_p0 (812)

Formula C₃₂H₅₃N₂O₄

MW 529.78

InChIKey YXRDKMPIGHSVRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 4.3042

PSA 59

MR 160.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.04624

PM7_Total_Energy_ev -6193.59591

PM7_Electronic_Energy_ev -71613.71381

PM7_Dipole_Debye 21.64687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev -3.54

PM7_COSMO_Area_square_ang 513.32

PM7_COSMO_Volue_cubic_ang 697.16

PM7_Electron_Affinity_ev 3.54

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -6.9055

PM7_Electronigativity_ev 6.9055

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 7.08452388203833

OPENEYE_Name [(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C=CC[N+]1(CCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)C)C)C)N6CCOCC6)O

Canonical_SMILES C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1

InChI 1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1

InChI_3D 1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/0/N:1,29,30,31,2,4,5,6,7,8,9,13,14,32,15,16,17,18,11,10,12,3,19,20,21,22,23,24,25,26,27,28,33,34,35,37,36,38/E:(6,7)(12,13)(15,16)(17,18)/CRV:34+1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s8;;;;;;s4;s5;s13;s14;s6s11;s7;s8s20;s10s20;s12;s10;s11s23;s24;s9s22s26;s12s19s21;s3;s27;s28;s2;s13s14s23;s15s16s24s32;d3;s17s18;s25;s3s26;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;/rC:3.5902,-7.9404,0;3.524,-8.9382,0;-2.3123,-8.9153,0;.0177,-11.3979,0;.9472,-11.7706,0;2.8058,-4.5466,0;2.4653,-5.4922,0;-.1671,-5.0697,0;-.5092,-6.0222,0;1.4443,-8.3322,0;2.4998,-2.838,0;.5199,-3.1911,0;;1.735,0,0;.0874,-10.4004,0;1.5909,-11.0032,0;0,1.0052,0;1.735,1.0052,0;2.1625,-3.7811,0;1.4763,-5.6697,0;.8254,-4.8973,0;1.1359,-6.6159,0;.8675,-2.2475,0;.4501,-8.5109,0;1.8575,-2.0709,0;-.2071,-7.7402,0;.1418,-6.7946,0;1.1723,-3.9563,0;-2.9521,-9.6838,0;.7841,-7.561,0;1.5103,-3.0152,0;2.6267,-9.3797,0;.8675,-.4975,0;1.0566,-10.1524,0;-2.6579,-7.9769,0;.8675,1.5129,0;3.373,-1.1959,0;-1.3268,-9.0851,0;3.1747,-7.6622,0;4.0388,-7.7196,0;3.9395,-9.2163,0;-.1193,-11.8787,0;-.4748,-11.3115,0;1.3621,-12.0497,0;.7133,-12.2125,0;3.2394,-4.7955,0;3.1265,-4.1631,0;2.4669,-5.9922,0;2.958,-5.5774,0;-.1669,-4.5697,0;-.6596,-4.9838,0;-.9431,-5.7737,0;-.8295,-6.4061,0;1.5327,-8.8244,0;1.9364,-8.2438,0;2.9337,-3.0865,0;2.8208,-2.4546,0;.0869,-2.9411,0;.2,-3.5754,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4123,-10.4188,0;.0158,-9.9055,0;1.9844,-10.6947,0;1.9385,-11.3625,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9918,-4.251,0;.9842,-5.7579,0;1.3179,-4.8109,0;1.6341,-6.6578,0;.3753,-2.1597,0;.0187,-8.7636,0;1.686,-1.6013,0;-.6401,-7.4901,0;-2.5678,-10.0037,0;-3.3364,-9.3639,0;-3.272,-10.068,0;.4009,-7.8821,0;1.1673,-7.2398,0;1.1053,-7.9442,0;1.0397,-2.8462,0;1.9809,-3.1842,0;1.6793,-2.5446,0;2.406,-8.9311,0;2.8475,-9.8283,0;3.806,-1.4459,0;

Duplicates DB00728_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.sdf

Formula	C₃₂H₅₃N₂O₄
MW	529.78
InChIKey	YXRDKMPIGHSVRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	4.3042
PSA	59
MR	160.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.04624
PM7_Total_Energy_ev	-6193.59591
PM7_Electronic_Energy_ev	-71613.71381
PM7_Dipole_Debye	21.64687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	-3.54
PM7_COSMO_Area_square_ang	513.32
PM7_COSMO_Volue_cubic_ang	697.16
PM7_Electron_Affinity_ev	3.54
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-6.9055
PM7_Electronigativity_ev	6.9055
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	7.08452388203833
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C=CC[N+]1(CCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)C)C)C)N6CCOCC6)O
Canonical_SMILES	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
InChI	1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1
InChI_3D	1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/0/N:1,29,30,31,2,4,5,6,7,8,9,13,14,32,15,16,17,18,11,10,12,3,19,20,21,22,23,24,25,26,27,28,33,34,35,37,36,38/E:(6,7)(12,13)(15,16)(17,18)/CRV:34+1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s8;;;;;;s4;s5;s13;s14;s6s11;s7;s8s20;s10s20;s12;s10;s11s23;s24;s9s22s26;s12s19s21;s3;s27;s28;s2;s13s14s23;s15s16s24s32;d3;s17s18;s25;s3s26;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;/rC:3.5902,-7.9404,0;3.524,-8.9382,0;-2.3123,-8.9153,0;.0177,-11.3979,0;.9472,-11.7706,0;2.8058,-4.5466,0;2.4653,-5.4922,0;-.1671,-5.0697,0;-.5092,-6.0222,0;1.4443,-8.3322,0;2.4998,-2.838,0;.5199,-3.1911,0;;1.735,0,0;.0874,-10.4004,0;1.5909,-11.0032,0;0,1.0052,0;1.735,1.0052,0;2.1625,-3.7811,0;1.4763,-5.6697,0;.8254,-4.8973,0;1.1359,-6.6159,0;.8675,-2.2475,0;.4501,-8.5109,0;1.8575,-2.0709,0;-.2071,-7.7402,0;.1418,-6.7946,0;1.1723,-3.9563,0;-2.9521,-9.6838,0;.7841,-7.561,0;1.5103,-3.0152,0;2.6267,-9.3797,0;.8675,-.4975,0;1.0566,-10.1524,0;-2.6579,-7.9769,0;.8675,1.5129,0;3.373,-1.1959,0;-1.3268,-9.0851,0;3.1747,-7.6622,0;4.0388,-7.7196,0;3.9395,-9.2163,0;-.1193,-11.8787,0;-.4748,-11.3115,0;1.3621,-12.0497,0;.7133,-12.2125,0;3.2394,-4.7955,0;3.1265,-4.1631,0;2.4669,-5.9922,0;2.958,-5.5774,0;-.1669,-4.5697,0;-.6596,-4.9838,0;-.9431,-5.7737,0;-.8295,-6.4061,0;1.5327,-8.8244,0;1.9364,-8.2438,0;2.9337,-3.0865,0;2.8208,-2.4546,0;.0869,-2.9411,0;.2,-3.5754,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4123,-10.4188,0;.0158,-9.9055,0;1.9844,-10.6947,0;1.9385,-11.3625,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9918,-4.251,0;.9842,-5.7579,0;1.3179,-4.8109,0;1.6341,-6.6578,0;.3753,-2.1597,0;.0187,-8.7636,0;1.686,-1.6013,0;-.6401,-7.4901,0;-2.5678,-10.0037,0;-3.3364,-9.3639,0;-3.272,-10.068,0;.4009,-7.8821,0;1.1673,-7.2398,0;1.1053,-7.9442,0;1.0397,-2.8462,0;1.9809,-3.1842,0;1.6793,-2.5446,0;2.406,-8.9311,0;2.8475,-9.8283,0;3.806,-1.4459,0;
Duplicates	DB00728_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p0.sdf