CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17094_p7 (13331)

Formula C₂₂H₃₂N₃O₄

MW 402.51

InChIKey QTAKNJDNFNDYPP-XEUSLGFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.7425

PSA 73.17

MR 113.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.86894

PM7_Total_Energy_ev -4867.88705

PM7_Electronic_Energy_ev -43412.02084

PM7_Dipole_Debye 26.46394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.361

PM7_LUMO_Energy_ev -3.597

PM7_COSMO_Area_square_ang 416.67

PM7_COSMO_Volue_cubic_ang 491.98

PM7_Electron_Affinity_ev 3.597

PM7_Ionization_Energy_ev 11.361

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 7.204461746522411

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

SMILES c1cc(nc2c1C3(CCC(CC3)C(=O)N(C)CC[NH+]4CCCCC4)OC2=O)OC

Canonical_SMILES COc1ccc2c(n1)C(=O)O[C@@]12CC[C@@H](CC1)C(=O)N(CC[NH+]1CCCCC1)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/p+1/fC22H32N3O4/h25H/q+1

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/p+1/t16-,22-

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-7.1795,4.6891,0;-8.0265,4.1575,0;-7.2163,5.6884,0;-8.1002,6.1562,0;-8.9104,4.6253,0;-7.9285,7.1413,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-5.1694,5.2738,0;-4.8719,6.9801,0;-6.1545,5.4455,0;-5.8571,7.1518,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5281,6.0411,0;-6.4984,6.3845,0;-2.0759,5.8187,0;-9.7205,3.0944,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-8.9472,5.6246,0;0,2.0104,0;-2.4161,4.8783,0;-8.6246,7.8593,0;-3.7407,3.7624,0;-6.9385,7.2824,0;-9.7574,4.0937,0;-6.7375,4.4553,0;-8.0081,3.6579,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.3394,4.8036,0;-4.7359,5.0246,0;-4.3797,7.0679,0;-4.8729,7.4801,0;-6.6467,5.3577,0;-6.1535,4.9455,0;-5.687,7.622,0;-6.2906,7.401,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.0956,6.2919,0;-2.5461,5.9888,0;-1.6057,5.6486,0;-1.9058,6.2889,0;-9.2208,3.1128,0;-10.2202,3.0759,0;-9.7021,2.5947,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates DB17094_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.sdf

Formula	C₂₂H₃₂N₃O₄
MW	402.51
InChIKey	QTAKNJDNFNDYPP-XEUSLGFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.7425
PSA	73.17
MR	113.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.86894
PM7_Total_Energy_ev	-4867.88705
PM7_Electronic_Energy_ev	-43412.02084
PM7_Dipole_Debye	26.46394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.361
PM7_LUMO_Energy_ev	-3.597
PM7_COSMO_Area_square_ang	416.67
PM7_COSMO_Volue_cubic_ang	491.98
PM7_Electron_Affinity_ev	3.597
PM7_Ionization_Energy_ev	11.361
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	7.204461746522411
OPENEYE_Name	2'-methoxy-~{N}-methyl-7'-oxo-~{N}-(2-piperidin-1-ium-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide
SMILES	c1cc(nc2c1C3(CCC(CC3)C(=O)N(C)CC[NH+]4CCCCC4)OC2=O)OC
Canonical_SMILES	COc1ccc2c(n1)C(=O)O[C@@]12CC[C@@H](CC1)C(=O)N(CC[NH+]1CCCCC1)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/p+1/fC22H32N3O4/h25H/q+1
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/p+1/t16-,22-
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-7.1795,4.6891,0;-8.0265,4.1575,0;-7.2163,5.6884,0;-8.1002,6.1562,0;-8.9104,4.6253,0;-7.9285,7.1413,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-5.1694,5.2738,0;-4.8719,6.9801,0;-6.1545,5.4455,0;-5.8571,7.1518,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5281,6.0411,0;-6.4984,6.3845,0;-2.0759,5.8187,0;-9.7205,3.0944,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-8.9472,5.6246,0;0,2.0104,0;-2.4161,4.8783,0;-8.6246,7.8593,0;-3.7407,3.7624,0;-6.9385,7.2824,0;-9.7574,4.0937,0;-6.7375,4.4553,0;-8.0081,3.6579,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.3394,4.8036,0;-4.7359,5.0246,0;-4.3797,7.0679,0;-4.8729,7.4801,0;-6.6467,5.3577,0;-6.1535,4.9455,0;-5.687,7.622,0;-6.2906,7.401,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.0956,6.2919,0;-2.5461,5.9888,0;-1.6057,5.6486,0;-1.9058,6.2889,0;-9.2208,3.1128,0;-10.2202,3.0759,0;-9.7021,2.5947,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	DB17094_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17094_p7.sdf