CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01339_p0 (1533)

Formula C₃₄H₅₇N₂O₄

MW 557.84

InChIKey BGSZAXLLHYERSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 6

Unbranched_Chain 1

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 6.78

logP 5.8626

PSA 55.84

MR 169.597

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.22074

PM7_Total_Energy_ev -6495.05527

PM7_Electronic_Energy_ev -77533.34771

PM7_Dipole_Debye 25.63136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev -3.426

PM7_COSMO_Area_square_ang 544.79

PM7_COSMO_Volue_cubic_ang 738.38

PM7_Electron_Affinity_ev 3.426

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -6.6725

PM7_Electronigativity_ev 6.6725

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 6.856962305559834

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

SMILES C(=O)(C)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C

InChI 1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1

InChI_3D 1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

AuxInfo 1/0/N:30,31,32,33,34,3,4,5,6,7,8,9,10,11,12,16,17,18,19,14,13,15,1,2,20,21,22,23,24,25,26,27,28,29,35,36,37,38,39,40/E:(8,9)(10,11)(16,17)(18,19)/CRV:36+1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;;s9;;s11;;;;s5;s6;s7;s8;s9s14;s10;s11s21;s13s21;s15;s13;s14s24;s25;s12s23s27;s15s20s22;s1;s2;s28;s29;;s16s17s24;s18s19s25s34;d1;d2;s1s26;s2s27;s3;s3;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;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;/rC:3.3715,3.2088,0;-3.4561,8.8775,0;;-2.5991,12.8033,0;-.8675,.4975,0;.8675,.4975,0;-1.6152,12.6243,0;-3.2505,12.0445,0;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;-1.2793,11.6768,0;-2.9146,11.0971,0;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;-4.322,8.3772,0;-.0834,9.0739,0;.6428,4.5281,0;-2.279,9.9723,0;0,2.0104,0;-1.9273,10.9085,0;3.3716,4.2088,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;.321,-.3833,0;-.321,-.3833,0;-3.0297,13.0573,0;-2.4246,13.2719,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.612,13.1243,0;-1.1222,12.7074,0;-3.6858,11.7986,0;-3.5679,12.4308,0;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;-.8447,11.9241,0;-.9596,11.2924,0;-2.9207,10.5971,0;-3.4079,11.0154,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.2441,10.4928,0;.8185,3.1142,0;-1.3945,9.6374,0;3.9876,2.2758,0;4.4876,3.1418,0;4.6706,2.4588,0;-4.0719,7.9443,0;-4.5721,8.8102,0;-4.7549,8.1271,0;-.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;-1.811,9.7965,0;-2.7471,10.1482,0;-2.4549,9.5043,0;

Duplicates DB01339_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.sdf

Formula	C₃₄H₅₇N₂O₄
MW	557.84
InChIKey	BGSZAXLLHYERSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	6
Unbranched_Chain	1
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	6.78
logP	5.8626
PSA	55.84
MR	169.597
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.22074
PM7_Total_Energy_ev	-6495.05527
PM7_Electronic_Energy_ev	-77533.34771
PM7_Dipole_Debye	25.63136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	-3.426
PM7_COSMO_Area_square_ang	544.79
PM7_COSMO_Volue_cubic_ang	738.38
PM7_Electron_Affinity_ev	3.426
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-6.6725
PM7_Electronigativity_ev	6.6725
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	6.856962305559834
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-17-acetoxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C(=O)(C)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
InChI	1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1
InChI_3D	1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
AuxInfo	1/0/N:30,31,32,33,34,3,4,5,6,7,8,9,10,11,12,16,17,18,19,14,13,15,1,2,20,21,22,23,24,25,26,27,28,29,35,36,37,38,39,40/E:(8,9)(10,11)(16,17)(18,19)/CRV:36+1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;;s9;;s11;;;;s5;s6;s7;s8;s9s14;s10;s11s21;s13s21;s15;s13;s14s24;s25;s12s23s27;s15s20s22;s1;s2;s28;s29;;s16s17s24;s18s19s25s34;d1;d2;s1s26;s2s27;s3;s3;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;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;/rC:3.3715,3.2088,0;-3.4561,8.8775,0;;-2.5991,12.8033,0;-.8675,.4975,0;.8675,.4975,0;-1.6152,12.6243,0;-3.2505,12.0445,0;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;-1.2793,11.6768,0;-2.9146,11.0971,0;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;-4.322,8.3772,0;-.0834,9.0739,0;.6428,4.5281,0;-2.279,9.9723,0;0,2.0104,0;-1.9273,10.9085,0;3.3716,4.2088,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;.321,-.3833,0;-.321,-.3833,0;-3.0297,13.0573,0;-2.4246,13.2719,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.612,13.1243,0;-1.1222,12.7074,0;-3.6858,11.7986,0;-3.5679,12.4308,0;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;-.8447,11.9241,0;-.9596,11.2924,0;-2.9207,10.5971,0;-3.4079,11.0154,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.2441,10.4928,0;.8185,3.1142,0;-1.3945,9.6374,0;3.9876,2.2758,0;4.4876,3.1418,0;4.6706,2.4588,0;-4.0719,7.9443,0;-4.5721,8.8102,0;-4.7549,8.1271,0;-.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;-1.811,9.7965,0;-2.7471,10.1482,0;-2.4549,9.5043,0;
Duplicates	DB01339_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p0.sdf