CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04834_p0 (5170)

Formula C₃₇H₆₁N₂O₄

MW 597.9

InChIKey HTIKWNNIPGXLGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.86

logP 6.8089

PSA 55.84

MR 183.544

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.39536

PM7_Total_Energy_ev -6916.98115

PM7_Electronic_Energy_ev -86092.46309

PM7_Dipole_Debye 24.21562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -3.458

PM7_COSMO_Area_square_ang 587.77

PM7_COSMO_Volue_cubic_ang 799.36

PM7_Electron_Affinity_ev 3.458

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -6.676

PM7_Electronigativity_ev 6.676

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 6.924949658172778

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

SMILES C=CC[N+]1(CCCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)CC)C)C)N6CCCCC6)OC(=O)C

Canonical_SMILES C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1

InChI 1/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1

InChI_3D 1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1

AuxInfo 1/0/N:1,35,32,33,34,2,37,5,6,7,8,9,10,11,12,13,14,18,19,36,20,21,16,15,17,3,22,23,24,25,26,27,28,4,29,30,31,38,39,40,41,42,43/E:(10,11)(12,13)(18,19)(21,22)/CRV:39+1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s5;s6;s6;;s11;;s13;;;;s7;s8;s9;s10;s11s16;s12;s13s23;s15s23;s17;s15;s16s26;s27;s14s25s29;s17s22s24;s3;s30;s31;;s2;s4s35;s18s19s26;s20s21s27s36;d3;d4;s3s28;s4s29;s1;s1;s2;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;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:2.5685,9.2882,0;2.5694,10.2882,0;3.3715,3.2088,0;-3.4561,8.8775,0;;-.4931,13.5564,0;-.8675,.4975,0;.8675,.4975,0;-1.1403,12.7941,0;.4917,13.3828,0;1.9383,6.0595,0;1.5978,7.0051,0;-1.0346,6.5826,0;-1.3767,7.5351,0;.5768,9.8451,0;1.6323,4.3509,0;-.3476,4.704,0;-.8675,1.5027,0;.8675,1.5027,0;-.7992,11.8485,0;.8328,12.4373,0;1.295,5.294,0;.6088,7.1826,0;-.0421,6.4102,0;.2684,8.1288,0;0,3.7604,0;-.4174,10.0238,0;.99,3.5838,0;-1.0746,9.2531,0;-.7257,8.3075,0;.3048,5.4692,0;4.2376,2.7088,0;-.0834,9.0739,0;.6428,4.5281,0;-5.1879,7.877,0;1.7038,10.789,0;-4.322,8.3772,0;0,2.0104,0;.1891,11.6653,0;3.3716,4.2088,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;2.1353,9.0386,0;3.0013,9.0378,0;3.0027,10.5378,0;.321,-.3833,0;-.321,-.3833,0;-.3212,14.026,0;-.9252,13.8081,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4599,13.1786,0;-1.5743,12.5457,0;.9843,13.4687,0;.4922,13.8828,0;2.3719,6.3084,0;2.259,5.676,0;1.5994,7.5051,0;2.0905,7.0903,0;-1.0344,6.0826,0;-1.5271,6.4967,0;-1.8106,7.2866,0;-1.697,7.919,0;.6652,10.3373,0;1.0689,9.7567,0;2.0662,4.5994,0;1.9533,3.9675,0;-.7806,4.454,0;-.6675,5.0883,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2921,11.7641,0;-.8026,11.3485,0;1.1546,12.0546,0;1.266,12.6869,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.8488,10.2765,0;.8185,3.1142,0;-1.3945,9.6374,0;3.9876,2.2758,0;4.4876,3.1418,0;4.6706,2.4588,0;-.4666,9.395,0;.2998,8.7527,0;.2378,9.4571,0;.1722,4.3591,0;1.1134,4.6971,0;.8118,4.0575,0;-4.9378,7.4441,0;-5.438,8.31,0;-5.6208,7.6269,0;1.9542,11.2218,0;1.4535,10.3562,0;-4.5721,8.8102,0;-4.0719,7.9443,0;

Duplicates DB04834_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.sdf

Formula	C₃₇H₆₁N₂O₄
MW	597.9
InChIKey	HTIKWNNIPGXLGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.86
logP	6.8089
PSA	55.84
MR	183.544
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.39536
PM7_Total_Energy_ev	-6916.98115
PM7_Electronic_Energy_ev	-86092.46309
PM7_Dipole_Debye	24.21562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-3.458
PM7_COSMO_Area_square_ang	587.77
PM7_COSMO_Volue_cubic_ang	799.36
PM7_Electron_Affinity_ev	3.458
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-6.676
PM7_Electronigativity_ev	6.676
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	6.924949658172778
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-3-acetoxy-16-(1-allylpiperidin-1-ium-1-yl)-10,13-dimethyl-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C=CC[N+]1(CCCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)CC)C)C)N6CCCCC6)OC(=O)C
Canonical_SMILES	C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1
InChI	1/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1
InChI_3D	1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1
AuxInfo	1/0/N:1,35,32,33,34,2,37,5,6,7,8,9,10,11,12,13,14,18,19,36,20,21,16,15,17,3,22,23,24,25,26,27,28,4,29,30,31,38,39,40,41,42,43/E:(10,11)(12,13)(18,19)(21,22)/CRV:39+1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s5;s6;s6;;s11;;s13;;;;s7;s8;s9;s10;s11s16;s12;s13s23;s15s23;s17;s15;s16s26;s27;s14s25s29;s17s22s24;s3;s30;s31;;s2;s4s35;s18s19s26;s20s21s27s36;d3;d4;s3s28;s4s29;s1;s1;s2;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;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:2.5685,9.2882,0;2.5694,10.2882,0;3.3715,3.2088,0;-3.4561,8.8775,0;;-.4931,13.5564,0;-.8675,.4975,0;.8675,.4975,0;-1.1403,12.7941,0;.4917,13.3828,0;1.9383,6.0595,0;1.5978,7.0051,0;-1.0346,6.5826,0;-1.3767,7.5351,0;.5768,9.8451,0;1.6323,4.3509,0;-.3476,4.704,0;-.8675,1.5027,0;.8675,1.5027,0;-.7992,11.8485,0;.8328,12.4373,0;1.295,5.294,0;.6088,7.1826,0;-.0421,6.4102,0;.2684,8.1288,0;0,3.7604,0;-.4174,10.0238,0;.99,3.5838,0;-1.0746,9.2531,0;-.7257,8.3075,0;.3048,5.4692,0;4.2376,2.7088,0;-.0834,9.0739,0;.6428,4.5281,0;-5.1879,7.877,0;1.7038,10.789,0;-4.322,8.3772,0;0,2.0104,0;.1891,11.6653,0;3.3716,4.2088,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;2.1353,9.0386,0;3.0013,9.0378,0;3.0027,10.5378,0;.321,-.3833,0;-.321,-.3833,0;-.3212,14.026,0;-.9252,13.8081,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4599,13.1786,0;-1.5743,12.5457,0;.9843,13.4687,0;.4922,13.8828,0;2.3719,6.3084,0;2.259,5.676,0;1.5994,7.5051,0;2.0905,7.0903,0;-1.0344,6.0826,0;-1.5271,6.4967,0;-1.8106,7.2866,0;-1.697,7.919,0;.6652,10.3373,0;1.0689,9.7567,0;2.0662,4.5994,0;1.9533,3.9675,0;-.7806,4.454,0;-.6675,5.0883,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2921,11.7641,0;-.8026,11.3485,0;1.1546,12.0546,0;1.266,12.6869,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.8488,10.2765,0;.8185,3.1142,0;-1.3945,9.6374,0;3.9876,2.2758,0;4.4876,3.1418,0;4.6706,2.4588,0;-.4666,9.395,0;.2998,8.7527,0;.2378,9.4571,0;.1722,4.3591,0;1.1134,4.6971,0;.8118,4.0575,0;-4.9378,7.4441,0;-5.438,8.31,0;-5.6208,7.6269,0;1.9542,11.2218,0;1.4535,10.3562,0;-4.5721,8.8102,0;-4.0719,7.9443,0;
Duplicates	DB04834_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p0.sdf