CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15269_p7 (12353)

Formula C₂₇H₃₅ClN₅O₃

MW 513.06

InChIKey DWKNOLCXIFYNFV-AZVXFAERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 3.8107

PSA 87.05

MR 149.696

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.15527

PM7_Total_Energy_ev -5867.5265

PM7_Electronic_Energy_ev -55686.79506

PM7_Dipole_Debye 13.25175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 527.17

PM7_COSMO_Volue_cubic_ang 624.04

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -7.333

PM7_Electronigativity_ev 7.333

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 7.75048846929951

OPENEYE_Name 2-[[(2~{R})-1-[1-[(4-chloro-3-methyl-phenyl)methyl]piperidin-1-ium-4-yl]-5-oxo-pyrrolidine-2-carbonyl]amino]-~{N},~{N},6-trimethyl-pyridine-4-carboxamide

SMILES c1cc(c(cc1C[NH+]2CCC(CC2)N3C(=O)CCC3C(=O)Nc4cc(cc(n4)C)C(=O)N(C)C)C)Cl

Canonical_SMILES O=C([C@H]1CCC(=O)N1[C@@H]1CC[N@H+](CC1)Cc1ccc(c(c1)C)Cl)Nc1nc(C)cc(c1)C(=O)N(C)C

InChI 1/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/p+1/fC27H35ClN5O3/h30,32H/q+1

InChI_3D 1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/p+1/t23-/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,16,15,17,18,19,20,5,3,4,27,8,10,7,6,22,9,21,11,12,14,13,36,28,31,32,30,29,33,35,34/E:(3,4)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s5;s2d8;s3;d4;;s6;;s12;s15;;;s17;s18;s14s16;s17s18;s8;s10;;;s7;d10s11;s12s21s22;s19s20s27;s11s14;s13s25s26;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s30;/rC:3.1976,9.9655,0;3.0958,10.9655,0;-.8675,.4975,0;.8675,.4975,0;4.9237,10.1411,0;;4.111,9.5584,0;4.8219,11.1412,0;3.9074,11.5584,0;-.8675,1.5027,0;.8675,1.5027,0;4.2171,3.6593,0;0,-1.75,0;1.7379,3.0001,0;4.0072,2.6817,0;3.0107,2.5817,0;2.8203,6.0616,0;4.2535,5.0838,0;3.3867,6.892,0;4.82,5.9142,0;2.6054,3.4976,0;3.2565,5.1617,0;6.244,12.161,0;-1.735,2.0001,0;1.7321,-1.75,0;.866,-3.25,0;4.2123,8.5635,0;0,2.0104,0;3.3549,4.1666,0;4.3895,6.8225,0;1.735,2.0001,0;.866,-2.25,0;5.1328,4.0614,0;-.866,-2.25,0;.8734,3.5027,0;3.8062,12.5533,0;2.7925,9.6723,0;2.6391,11.169,0;-1.3001,.2469,0;1.3001,.2469,0;5.3795,9.9356,0;4.0053,2.1817,0;4.5043,2.628,0;2.5347,2.4286,0;3.1128,2.0922,0;2.4148,5.769,0;2.4621,6.4104,0;4.709,4.8776,0;4.1291,4.5996,0;2.9306,7.0968,0;3.5083,7.3769,0;5.2272,6.2044,0;5.1772,5.5643,0;2.313,3.9032,0;2.7753,5.026,0;5.9527,12.5673,0;6.5354,11.7546,0;6.6504,12.4523,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.366,-3.25,0;1.366,-3.25,0;.866,-3.75,0;4.7097,8.6141,0;3.7148,8.5129,0;2.1673,1.7489,0;4.8711,6.9568,0;

Duplicates DB15269_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.sdf

Formula	C₂₇H₃₅ClN₅O₃
MW	513.06
InChIKey	DWKNOLCXIFYNFV-AZVXFAERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	3.8107
PSA	87.05
MR	149.696
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.15527
PM7_Total_Energy_ev	-5867.5265
PM7_Electronic_Energy_ev	-55686.79506
PM7_Dipole_Debye	13.25175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	527.17
PM7_COSMO_Volue_cubic_ang	624.04
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-7.333
PM7_Electronigativity_ev	7.333
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	7.75048846929951
OPENEYE_Name	2-[[(2~{R})-1-[1-[(4-chloro-3-methyl-phenyl)methyl]piperidin-1-ium-4-yl]-5-oxo-pyrrolidine-2-carbonyl]amino]-~{N},~{N},6-trimethyl-pyridine-4-carboxamide
SMILES	c1cc(c(cc1C[NH+]2CCC(CC2)N3C(=O)CCC3C(=O)Nc4cc(cc(n4)C)C(=O)N(C)C)C)Cl
Canonical_SMILES	O=C([C@H]1CCC(=O)N1[C@@H]1CC[N@H+](CC1)Cc1ccc(c(c1)C)Cl)Nc1nc(C)cc(c1)C(=O)N(C)C
InChI	1/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/p+1/fC27H35ClN5O3/h30,32H/q+1
InChI_3D	1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/p+1/t23-/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,16,15,17,18,19,20,5,3,4,27,8,10,7,6,22,9,21,11,12,14,13,36,28,31,32,30,29,33,35,34/E:(3,4)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s5;s2d8;s3;d4;;s6;;s12;s15;;;s17;s18;s14s16;s17s18;s8;s10;;;s7;d10s11;s12s21s22;s19s20s27;s11s14;s13s25s26;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s30;/rC:3.1976,9.9655,0;3.0958,10.9655,0;-.8675,.4975,0;.8675,.4975,0;4.9237,10.1411,0;;4.111,9.5584,0;4.8219,11.1412,0;3.9074,11.5584,0;-.8675,1.5027,0;.8675,1.5027,0;4.2171,3.6593,0;0,-1.75,0;1.7379,3.0001,0;4.0072,2.6817,0;3.0107,2.5817,0;2.8203,6.0616,0;4.2535,5.0838,0;3.3867,6.892,0;4.82,5.9142,0;2.6054,3.4976,0;3.2565,5.1617,0;6.244,12.161,0;-1.735,2.0001,0;1.7321,-1.75,0;.866,-3.25,0;4.2123,8.5635,0;0,2.0104,0;3.3549,4.1666,0;4.3895,6.8225,0;1.735,2.0001,0;.866,-2.25,0;5.1328,4.0614,0;-.866,-2.25,0;.8734,3.5027,0;3.8062,12.5533,0;2.7925,9.6723,0;2.6391,11.169,0;-1.3001,.2469,0;1.3001,.2469,0;5.3795,9.9356,0;4.0053,2.1817,0;4.5043,2.628,0;2.5347,2.4286,0;3.1128,2.0922,0;2.4148,5.769,0;2.4621,6.4104,0;4.709,4.8776,0;4.1291,4.5996,0;2.9306,7.0968,0;3.5083,7.3769,0;5.2272,6.2044,0;5.1772,5.5643,0;2.313,3.9032,0;2.7753,5.026,0;5.9527,12.5673,0;6.5354,11.7546,0;6.6504,12.4523,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.366,-3.25,0;1.366,-3.25,0;.866,-3.75,0;4.7097,8.6141,0;3.7148,8.5129,0;2.1673,1.7489,0;4.8711,6.9568,0;
Duplicates	DB15269_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15269_p7.sdf