CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17094_p0 (13330)

Formula C₂₂H₃₁N₃O₄

MW 401.5

InChIKey QTAKNJDNFNDYPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.5283

PSA 71.97

MR 112.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.06

PM7_Total_Energy_ev -4860.43169

PM7_Electronic_Energy_ev -42489.21253

PM7_Dipole_Debye 4.43845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 491.42

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 3.0501992258064514

OPENEYE_Name 2'-methoxy-~{N}-methyl-7'-oxo-~{N}-[2-(1-piperidyl)ethyl]spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide

SMILES c1cc(nc2c1C3(CCC(CC3)C(=O)N(C)CCN4CCCCC4)OC2=O)OC

Canonical_SMILES COc1ccc2c(n1)C(=O)O[C@@]12CC[C@@H](CC1)C(=O)N(CCN1CCCCC1)C

InChI 1/C22H31N3O4/c1-24(14-15-25-12-4-3-5-13-25)20(26)16-8-10-22(11-9-16)17-6-7-18(28-2)23-19(17)21(27)29-22/h6-7,16H,3-5,8-15H2,1-2H3

InChI_3D 1S/C22H31N3O4/c1-24(14-15-25-12-4-3-5-13-25)20(26)16-8-10-22(11-9-16)17-6-7-18(28-2)23-19(17)21(27)29-22/h6-7,16H,3-5,8-15H2,1-2H3/t16-,22-

AuxInfo 1/0/N:19,20,8,9,10,1,2,11,12,13,14,15,16,22,21,17,3,5,4,7,6,18,23,25,24,27,26,29,28/E:(4,5)(8,9)(10,11)(12,13)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;;s8;s8;;;s11;s12;s9;s10;s7s11s12;s3s13s14;;;;s21;s4d5;s15s16s21;s7s19s22;d6;d7;s6s18;s5s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:3.7648,7.9347,0;4.7551,8.0739,0;3.1492,8.7227,0;3.5238,9.6499,0;5.1297,9.0011,0;2.7577,10.2927,0;.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;1.8508,7.0868,0;.524,8.2001,0;2.4936,7.8528,0;1.1668,8.9661,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2604,0;2.1516,8.7925,0;-.866,5.5104,0;6.4946,10.0674,0;0,3.0104,0;0,4.0104,0;4.514,9.7891,0;0,2.0104,0;0,5.0104,0;2.8275,11.2903,0;1.7321,5.0104,0;1.9097,9.7628,0;6.12,9.1403,0;3.5775,7.4711,0;5.0629,7.6799,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2838,6.8368,0;1.6798,6.6169,0;.091,7.9501,0;.2026,8.5831,0;2.9266,8.1028,0;2.815,7.4698,0;.7338,9.2161,0;1.3378,9.436,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3736,7.1736,0;-1.116,5.0774,0;-.616,5.9434,0;-1.299,5.7604,0;6.031,10.2547,0;6.9582,9.8801,0;6.6819,10.531,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates DB17094_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.sdf

Formula	C₂₂H₃₁N₃O₄
MW	401.5
InChIKey	QTAKNJDNFNDYPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.5283
PSA	71.97
MR	112.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.06
PM7_Total_Energy_ev	-4860.43169
PM7_Electronic_Energy_ev	-42489.21253
PM7_Dipole_Debye	4.43845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	491.42
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	3.0501992258064514
OPENEYE_Name	2'-methoxy-~{N}-methyl-7'-oxo-~{N}-[2-(1-piperidyl)ethyl]spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide
SMILES	c1cc(nc2c1C3(CCC(CC3)C(=O)N(C)CCN4CCCCC4)OC2=O)OC
Canonical_SMILES	COc1ccc2c(n1)C(=O)O[C@@]12CC[C@@H](CC1)C(=O)N(CCN1CCCCC1)C
InChI	1/C22H31N3O4/c1-24(14-15-25-12-4-3-5-13-25)20(26)16-8-10-22(11-9-16)17-6-7-18(28-2)23-19(17)21(27)29-22/h6-7,16H,3-5,8-15H2,1-2H3
InChI_3D	1S/C22H31N3O4/c1-24(14-15-25-12-4-3-5-13-25)20(26)16-8-10-22(11-9-16)17-6-7-18(28-2)23-19(17)21(27)29-22/h6-7,16H,3-5,8-15H2,1-2H3/t16-,22-
AuxInfo	1/0/N:19,20,8,9,10,1,2,11,12,13,14,15,16,22,21,17,3,5,4,7,6,18,23,25,24,27,26,29,28/E:(4,5)(8,9)(10,11)(12,13)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;;s8;s8;;;s11;s12;s9;s10;s7s11s12;s3s13s14;;;;s21;s4d5;s15s16s21;s7s19s22;d6;d7;s6s18;s5s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:3.7648,7.9347,0;4.7551,8.0739,0;3.1492,8.7227,0;3.5238,9.6499,0;5.1297,9.0011,0;2.7577,10.2927,0;.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;1.8508,7.0868,0;.524,8.2001,0;2.4936,7.8528,0;1.1668,8.9661,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2604,0;2.1516,8.7925,0;-.866,5.5104,0;6.4946,10.0674,0;0,3.0104,0;0,4.0104,0;4.514,9.7891,0;0,2.0104,0;0,5.0104,0;2.8275,11.2903,0;1.7321,5.0104,0;1.9097,9.7628,0;6.12,9.1403,0;3.5775,7.4711,0;5.0629,7.6799,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2838,6.8368,0;1.6798,6.6169,0;.091,7.9501,0;.2026,8.5831,0;2.9266,8.1028,0;2.815,7.4698,0;.7338,9.2161,0;1.3378,9.436,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3736,7.1736,0;-1.116,5.0774,0;-.616,5.9434,0;-1.299,5.7604,0;6.031,10.2547,0;6.9582,9.8801,0;6.6819,10.531,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	DB17094_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p0.sdf