CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01339_p7 (1534)

Formula C₃₄H₅₈N₂O₄

MW 558.84

InChIKey BGSZAXLLHYERSY-QCSXFLCNNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.78

logP 6.0768

PSA 57.04

MR 170.56

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.4598

PM7_Total_Energy_ev -6501.37204

PM7_Electronic_Energy_ev -77905.58267

PM7_Dipole_Debye 6.36989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.031

PM7_LUMO_Energy_ev -4.931

PM7_COSMO_Area_square_ang 546.28

PM7_COSMO_Volue_cubic_ang 734.58

PM7_Electron_Affinity_ev 4.931

PM7_Ionization_Energy_ev 15.031

PM7_Energy_Gap_ev 10.1

PM7_Global_Hardness_ev 5.05

PM7_Global_Softness_ev 0.19801980198019803

PM7_Chemical_Potential_ev -9.981

PM7_Electronigativity_ev 9.981

PM7_Back_Donation_Energy_ev -1.2625

PM7_Electrophilicity_ev 9.863402079207921

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-piperidin-1-ium-1-yl-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(CC1[NH+]4CCCCC4)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]1[NH+]1CCCCC1)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/p+1/fC34H58N2O4/h35H/q+2

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/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:36+1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:1.8063,5.0992,0;-7.0675,5.0355,0;;-8.9415,8.59,0;-.8675,.4975,0;.8675,.4975,0;-8.0737,9.087,0;-8.9508,7.59,0;-1.1265,6.3559,0;-1.9961,6.8597,0;-3.737,4.8405,0;-4.6124,5.3485,0;-4.6068,8.3739,0;-.2596,4.852,0;-2.0013,3.8464,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2064,8.5788,0;-8.0835,7.0819,0;-1.1252,5.3559,0;-2.8668,6.3582,0;-2.8669,5.3481,0;-3.7368,6.8626,0;-1.1275,3.3488,0;-5.4822,7.8699,0;-.2566,3.8516,0;-5.4883,6.8571,0;-4.6122,6.3587,0;-1.9954,4.852,0;2.7908,5.2748,0;-7.4075,4.095,0;-4.6147,7.3587,0;-1.1305,4.35,0;-6.8728,6.6312,0;0,2.0104,0;-7.2069,7.5737,0;1.1621,5.864,0;-7.712,5.8001,0;1.4662,4.1588,0;-6.0831,5.2113,0;.321,-.3833,0;-.321,-.3833,0;-9.4345,8.5068,0;-9.11,9.0608,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3934,9.4715,0;-7.7502,9.4683,0;-9.1253,7.1215,0;-9.4425,7.681,0;-.9552,6.8256,0;-.634,6.2692,0;-2.317,7.2431,0;-1.6742,7.2423,0;-3.4148,4.4582,0;-4.0584,4.4575,0;-4.7841,4.8789,0;-5.1047,5.4358,0;-4.8562,8.8072,0;-4.1734,8.6233,0;-.0879,5.3217,0;.2329,4.7656,0;-2.1714,3.3762,0;-2.4936,3.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.0333,9.0479,0;-6.7142,8.4908,0;-7.7661,6.6955,0;-8.4081,6.7015,0;-1.5585,5.6054,0;-3.3,6.1086,0;-2.4347,5.5994,0;-3.3827,7.2156,0;-1.4474,2.9645,0;-5.6518,8.3403,0;-.0852,3.3819,0;-5.9805,6.9449,0;2.703,5.767,0;2.8786,4.7825,0;3.283,5.3626,0;-7.8777,4.265,0;-6.9372,3.925,0;-7.5774,3.6248,0;-5.1147,7.3574,0;-4.1147,7.3599,0;-4.616,7.8587,0;-.8796,4.7825,0;-1.3815,3.9176,0;-.6981,4.099,0;-6.4015,6.7982,0;-7.344,6.4641,0;-6.7057,6.1599,0;.3221,2.3928,0;

Duplicates DB01339_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.sdf

Formula	C₃₄H₅₈N₂O₄
MW	558.84
InChIKey	BGSZAXLLHYERSY-QCSXFLCNNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.78
logP	6.0768
PSA	57.04
MR	170.56
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.4598
PM7_Total_Energy_ev	-6501.37204
PM7_Electronic_Energy_ev	-77905.58267
PM7_Dipole_Debye	6.36989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.031
PM7_LUMO_Energy_ev	-4.931
PM7_COSMO_Area_square_ang	546.28
PM7_COSMO_Volue_cubic_ang	734.58
PM7_Electron_Affinity_ev	4.931
PM7_Ionization_Energy_ev	15.031
PM7_Energy_Gap_ev	10.1
PM7_Global_Hardness_ev	5.05
PM7_Global_Softness_ev	0.19801980198019803
PM7_Chemical_Potential_ev	-9.981
PM7_Electronigativity_ev	9.981
PM7_Back_Donation_Energy_ev	-1.2625
PM7_Electrophilicity_ev	9.863402079207921
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-piperidin-1-ium-1-yl-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(CC1[NH+]4CCCCC4)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]1[NH+]1CCCCC1)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/p+1/fC34H58N2O4/h35H/q+2
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/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:36+1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:1.8063,5.0992,0;-7.0675,5.0355,0;;-8.9415,8.59,0;-.8675,.4975,0;.8675,.4975,0;-8.0737,9.087,0;-8.9508,7.59,0;-1.1265,6.3559,0;-1.9961,6.8597,0;-3.737,4.8405,0;-4.6124,5.3485,0;-4.6068,8.3739,0;-.2596,4.852,0;-2.0013,3.8464,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2064,8.5788,0;-8.0835,7.0819,0;-1.1252,5.3559,0;-2.8668,6.3582,0;-2.8669,5.3481,0;-3.7368,6.8626,0;-1.1275,3.3488,0;-5.4822,7.8699,0;-.2566,3.8516,0;-5.4883,6.8571,0;-4.6122,6.3587,0;-1.9954,4.852,0;2.7908,5.2748,0;-7.4075,4.095,0;-4.6147,7.3587,0;-1.1305,4.35,0;-6.8728,6.6312,0;0,2.0104,0;-7.2069,7.5737,0;1.1621,5.864,0;-7.712,5.8001,0;1.4662,4.1588,0;-6.0831,5.2113,0;.321,-.3833,0;-.321,-.3833,0;-9.4345,8.5068,0;-9.11,9.0608,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3934,9.4715,0;-7.7502,9.4683,0;-9.1253,7.1215,0;-9.4425,7.681,0;-.9552,6.8256,0;-.634,6.2692,0;-2.317,7.2431,0;-1.6742,7.2423,0;-3.4148,4.4582,0;-4.0584,4.4575,0;-4.7841,4.8789,0;-5.1047,5.4358,0;-4.8562,8.8072,0;-4.1734,8.6233,0;-.0879,5.3217,0;.2329,4.7656,0;-2.1714,3.3762,0;-2.4936,3.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.0333,9.0479,0;-6.7142,8.4908,0;-7.7661,6.6955,0;-8.4081,6.7015,0;-1.5585,5.6054,0;-3.3,6.1086,0;-2.4347,5.5994,0;-3.3827,7.2156,0;-1.4474,2.9645,0;-5.6518,8.3403,0;-.0852,3.3819,0;-5.9805,6.9449,0;2.703,5.767,0;2.8786,4.7825,0;3.283,5.3626,0;-7.8777,4.265,0;-6.9372,3.925,0;-7.5774,3.6248,0;-5.1147,7.3574,0;-4.1147,7.3599,0;-4.616,7.8587,0;-.8796,4.7825,0;-1.3815,3.9176,0;-.6981,4.099,0;-6.4015,6.7982,0;-7.344,6.4641,0;-6.7057,6.1599,0;.3221,2.3928,0;
Duplicates	DB01339_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01339_p7.sdf