CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04834_p7 (5171)

Formula C₃₇H₆₂N₂O₄

MW 598.91

InChIKey HTIKWNNIPGXLGM-NOCJIILTNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 9

Unbranched_Chain 3

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 7.86

logP 7.0231

PSA 57.04

MR 184.507

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.67263

PM7_Total_Energy_ev -6923.32478

PM7_Electronic_Energy_ev -86463.64517

PM7_Dipole_Debye 5.36006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.941

PM7_LUMO_Energy_ev -4.894

PM7_COSMO_Area_square_ang 589.65

PM7_COSMO_Volue_cubic_ang 795.09

PM7_Electron_Affinity_ev 4.894

PM7_Ionization_Energy_ev 14.941

PM7_Energy_Gap_ev 10.047

PM7_Global_Hardness_ev 5.0235

PM7_Global_Softness_ev 0.19906439733253709

PM7_Chemical_Potential_ev -9.9175

PM7_Electronigativity_ev 9.9175

PM7_Back_Donation_Energy_ev -1.255875

PM7_Electrophilicity_ev 9.789669179854682

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-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-17-yl] propanoate

SMILES C=CC[N+]1(CCCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)CC)C)C)[NH+]6CCCCC6)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)[NH+]1CCCCC1

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/p+1/fC37H62N2O4/h38H/q+2

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/p+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:39+1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:-2.7247,9.2312,0;-3.3683,9.9966,0;1.8063,5.0992,0;-7.0675,5.0355,0;;-7.8162,10.5228,0;-.8675,.4975,0;.8675,.4975,0;-7.82,9.5228,0;-6.9511,11.0246,0;-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;-6.9499,9.0195,0;-6.0811,10.5212,0;-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;-4.6147,7.3587,0;-1.1305,4.35,0;-8.4766,5.1556,0;-4.3529,9.8218,0;-7.712,5.8001,0;0,2.0104,0;-6.076,9.5161,0;1.1621,5.864,0;-7.4075,4.095,0;1.4662,4.1588,0;-6.0831,5.2113,0;-2.2324,9.3186,0;-2.8952,8.7612,0;-3.1978,10.4666,0;.321,-.3833,0;-.321,-.3833,0;-7.9872,10.9927,0;-8.3087,10.4369,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3121,9.611,0;-7.9918,9.0533,0;-6.6298,11.4077,0;-7.2729,11.4073,0;-.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;-7.2724,8.6374,0;-6.6303,8.6349,0;-5.5884,10.4359,0;-5.9105,10.9913,0;-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;-5.975,7.7853,0;-.0852,3.3819,0;-5.9805,6.9449,0;2.703,5.767,0;2.8786,4.7825,0;3.283,5.3626,0;-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;-8.1544,4.7733,0;-8.7989,5.5379,0;-8.859,4.8333,0;-4.2656,9.3295,0;-4.4403,10.3142,0;-8.0343,6.1824,0;-7.3297,6.1223,0;.3221,2.3928,0;

Duplicates DB04834_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.sdf

Formula	C₃₇H₆₂N₂O₄
MW	598.91
InChIKey	HTIKWNNIPGXLGM-NOCJIILTNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	9
Unbranched_Chain	3
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	7.86
logP	7.0231
PSA	57.04
MR	184.507
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.67263
PM7_Total_Energy_ev	-6923.32478
PM7_Electronic_Energy_ev	-86463.64517
PM7_Dipole_Debye	5.36006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.941
PM7_LUMO_Energy_ev	-4.894
PM7_COSMO_Area_square_ang	589.65
PM7_COSMO_Volue_cubic_ang	795.09
PM7_Electron_Affinity_ev	4.894
PM7_Ionization_Energy_ev	14.941
PM7_Energy_Gap_ev	10.047
PM7_Global_Hardness_ev	5.0235
PM7_Global_Softness_ev	0.19906439733253709
PM7_Chemical_Potential_ev	-9.9175
PM7_Electronigativity_ev	9.9175
PM7_Back_Donation_Energy_ev	-1.255875
PM7_Electrophilicity_ev	9.789669179854682
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-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-17-yl] propanoate
SMILES	C=CC[N+]1(CCCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)CC)C)C)[NH+]6CCCCC6)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)[NH+]1CCCCC1
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/p+1/fC37H62N2O4/h38H/q+2
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/p+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:39+1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:-2.7247,9.2312,0;-3.3683,9.9966,0;1.8063,5.0992,0;-7.0675,5.0355,0;;-7.8162,10.5228,0;-.8675,.4975,0;.8675,.4975,0;-7.82,9.5228,0;-6.9511,11.0246,0;-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;-6.9499,9.0195,0;-6.0811,10.5212,0;-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;-4.6147,7.3587,0;-1.1305,4.35,0;-8.4766,5.1556,0;-4.3529,9.8218,0;-7.712,5.8001,0;0,2.0104,0;-6.076,9.5161,0;1.1621,5.864,0;-7.4075,4.095,0;1.4662,4.1588,0;-6.0831,5.2113,0;-2.2324,9.3186,0;-2.8952,8.7612,0;-3.1978,10.4666,0;.321,-.3833,0;-.321,-.3833,0;-7.9872,10.9927,0;-8.3087,10.4369,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3121,9.611,0;-7.9918,9.0533,0;-6.6298,11.4077,0;-7.2729,11.4073,0;-.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;-7.2724,8.6374,0;-6.6303,8.6349,0;-5.5884,10.4359,0;-5.9105,10.9913,0;-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;-5.975,7.7853,0;-.0852,3.3819,0;-5.9805,6.9449,0;2.703,5.767,0;2.8786,4.7825,0;3.283,5.3626,0;-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;-8.1544,4.7733,0;-8.7989,5.5379,0;-8.859,4.8333,0;-4.2656,9.3295,0;-4.4403,10.3142,0;-8.0343,6.1824,0;-7.3297,6.1223,0;.3221,2.3928,0;
Duplicates	DB04834_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04834_p7.sdf