CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04851 (5193)

Formula C₃₄H₄₁N₃O₇

MW 603.71

InChIKey CGVWPQOFHSAKRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 4.9617

PSA 117.15

MR 169.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.28482

PM7_Total_Energy_ev -7354.18712

PM7_Electronic_Energy_ev -81717.34427

PM7_Dipole_Debye 3.42306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 566.44

PM7_COSMO_Volue_cubic_ang 760.38

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 3.3115944579043006

OPENEYE_Name [4-(3-pyridyl)-1-[3-(3-pyridyl)propyl]butyl] (2~{S})-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

SMILES c1cc(cnc1)CCCC(CCCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1

InChI 1/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3

InChI_3D 1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1

AuxInfo 1/0/N:25,26,27,20,21,30,31,1,2,28,29,3,4,32,33,22,7,8,23,5,6,9,10,12,13,11,34,24,14,15,17,16,18,19,35,36,37,38,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(22,23)(24,25)(29,30)(35,36)(41,42)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;d5s6;s3d9;s4d10;s5;d6;d14s15;s11;s17;;;s20;s20;s21;s19s22;;;;s12;s13;s28;s29;s30;s31;s32s33;d7s9;d8s10;s18s23s24;d17;d18;d19;s14s25;s15s26;s16s27;s19s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;2.3237,-6.7037,0;;2.8212,-5.8362,0;11.1751,-1.0126,0;9.8498,.1072,0;-.8675,1.5027,0;1.3185,-6.7037,0;.8675,1.5027,0;1.3185,-4.9687,0;10.1914,-.8327,0;.8675,.4975,0;2.3237,-4.9687,0;11.8238,-.2448,0;10.4986,.875,0;11.4889,.7029,0;9.546,-1.5965,0;8.5618,-1.4195,0;6.0607,-1.51,0;6.6188,-3.719,0;7.6026,-3.8989,0;6.2773,-2.7791,0;8.2513,-3.1311,0;6.926,-2.0113,0;13.1436,-1.3665,0;10.8001,2.5806,0;13.1185,1.2898,0;1.7328,-.0038,0;2.8249,-4.1034,0;2.5981,-.505,0;3.3262,-3.2381,0;3.4634,-1.0063,0;3.8274,-2.3728,0;4.3287,-1.5075,0;0,2.0104,0;.8108,-5.8362,0;7.9163,-2.1834,0;9.8848,-2.5374,0;8.2229,-.4787,0;6.0622,-.51,0;12.8075,-.4247,0;10.157,1.8149,0;12.1343,1.4668,0;5.194,-2.0088,0;-1.3001,.2469,0;2.5743,-7.1364,0;0,-.5,0;3.3212,-5.8362,0;11.3438,-1.4832,0;9.3576,.195,0;-1.3012,1.7514,0;1.0698,-7.1375,0;1.3012,1.7514,0;1.0698,-4.535,0;6.1262,-3.8046,0;6.6166,-4.219,0;7.429,-4.3678,0;8.0345,-4.1508,0;5.9568,-2.3953,0;5.8439,-3.0285,0;8.5706,-3.5158,0;8.6862,-2.8843,0;7.0968,-1.5414,0;12.6726,-1.5345,0;13.6145,-1.1985,0;13.3116,-1.8375,0;10.4173,2.9022,0;11.183,2.259,0;11.1217,2.9635,0;13.03,.7977,0;13.207,1.7819,0;13.6106,1.2013,0;1.9834,.4289,0;1.4822,-.4364,0;2.3923,-3.8528,0;3.2576,-4.354,0;2.8487,-.0724,0;2.3475,-.9377,0;2.8935,-2.9875,0;3.7588,-3.4887,0;3.714,-.5736,0;3.2128,-1.4389,0;3.3948,-2.1222,0;4.2601,-2.6234,0;4.5793,-1.0749,0;

Duplicates DB04851

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.sdf

Formula	C₃₄H₄₁N₃O₇
MW	603.71
InChIKey	CGVWPQOFHSAKRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	4.9617
PSA	117.15
MR	169.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.28482
PM7_Total_Energy_ev	-7354.18712
PM7_Electronic_Energy_ev	-81717.34427
PM7_Dipole_Debye	3.42306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	566.44
PM7_COSMO_Volue_cubic_ang	760.38
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	3.3115944579043006
OPENEYE_Name	[4-(3-pyridyl)-1-[3-(3-pyridyl)propyl]butyl] (2~{S})-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILES	c1cc(cnc1)CCCC(CCCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1
InChI	1/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3
InChI_3D	1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1
AuxInfo	1/0/N:25,26,27,20,21,30,31,1,2,28,29,3,4,32,33,22,7,8,23,5,6,9,10,12,13,11,34,24,14,15,17,16,18,19,35,36,37,38,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(22,23)(24,25)(29,30)(35,36)(41,42)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;d5s6;s3d9;s4d10;s5;d6;d14s15;s11;s17;;;s20;s20;s21;s19s22;;;;s12;s13;s28;s29;s30;s31;s32s33;d7s9;d8s10;s18s23s24;d17;d18;d19;s14s25;s15s26;s16s27;s19s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;2.3237,-6.7037,0;;2.8212,-5.8362,0;11.1751,-1.0126,0;9.8498,.1072,0;-.8675,1.5027,0;1.3185,-6.7037,0;.8675,1.5027,0;1.3185,-4.9687,0;10.1914,-.8327,0;.8675,.4975,0;2.3237,-4.9687,0;11.8238,-.2448,0;10.4986,.875,0;11.4889,.7029,0;9.546,-1.5965,0;8.5618,-1.4195,0;6.0607,-1.51,0;6.6188,-3.719,0;7.6026,-3.8989,0;6.2773,-2.7791,0;8.2513,-3.1311,0;6.926,-2.0113,0;13.1436,-1.3665,0;10.8001,2.5806,0;13.1185,1.2898,0;1.7328,-.0038,0;2.8249,-4.1034,0;2.5981,-.505,0;3.3262,-3.2381,0;3.4634,-1.0063,0;3.8274,-2.3728,0;4.3287,-1.5075,0;0,2.0104,0;.8108,-5.8362,0;7.9163,-2.1834,0;9.8848,-2.5374,0;8.2229,-.4787,0;6.0622,-.51,0;12.8075,-.4247,0;10.157,1.8149,0;12.1343,1.4668,0;5.194,-2.0088,0;-1.3001,.2469,0;2.5743,-7.1364,0;0,-.5,0;3.3212,-5.8362,0;11.3438,-1.4832,0;9.3576,.195,0;-1.3012,1.7514,0;1.0698,-7.1375,0;1.3012,1.7514,0;1.0698,-4.535,0;6.1262,-3.8046,0;6.6166,-4.219,0;7.429,-4.3678,0;8.0345,-4.1508,0;5.9568,-2.3953,0;5.8439,-3.0285,0;8.5706,-3.5158,0;8.6862,-2.8843,0;7.0968,-1.5414,0;12.6726,-1.5345,0;13.6145,-1.1985,0;13.3116,-1.8375,0;10.4173,2.9022,0;11.183,2.259,0;11.1217,2.9635,0;13.03,.7977,0;13.207,1.7819,0;13.6106,1.2013,0;1.9834,.4289,0;1.4822,-.4364,0;2.3923,-3.8528,0;3.2576,-4.354,0;2.8487,-.0724,0;2.3475,-.9377,0;2.8935,-2.9875,0;3.7588,-3.4887,0;3.714,-.5736,0;3.2128,-1.4389,0;3.3948,-2.1222,0;4.2601,-2.6234,0;4.5793,-1.0749,0;
Duplicates	DB04851
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04851.sdf