CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05542_p7 (5496)

Formula C₂₇H₄₃ClN₄O₅

MW 539.11

InChIKey VGDDOIZXGFJDRC-BNHXUGIINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 4.224

PSA 108.76

MR 153.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.1779

PM7_Total_Energy_ev -6371.75528

PM7_Electronic_Energy_ev -61938.91307

PM7_Dipole_Debye 40.10064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.783

PM7_LUMO_Energy_ev -5.325

PM7_COSMO_Area_square_ang 553.74

PM7_COSMO_Volue_cubic_ang 655.82

PM7_Electron_Affinity_ev 5.325

PM7_Ionization_Energy_ev 11.783

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -8.554

PM7_Electronigativity_ev 8.554

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 11.330275007742335

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] 6-[(1~{S},3~{S},4~{R})-4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-3-methoxy-piperidin-1-ium-1-yl]hexanoate

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NC2CC[NH+](CC2OC)CCCCCC(=O)OC3C[NH+]4CCC3CC4

Canonical_SMILES CO[C@H]1C[N@@H+](CCCCCC(=O)O[C@H]2C[N@@H+]3CC[C@H]2CC3)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N

InChI 1/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/p+2/fC27H43ClN4O5/h30-32H/q+2

InChI_3D 1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/p+2/t22-,24+,25+/m1/s1

AuxInfo 1/1/N:21,22,25,24,26,23,9,10,11,27,12,13,14,1,2,15,16,17,3,6,4,18,5,19,20,8,7,37,30,31,29,28,33,32,34,36,35/E:(7,8)(11,12)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;;s9;s10;s11;;;s9s10;s11;s15s17;s16s18;;;s8;s23;s24;s25;s26;s12s13s15;s14s16s27;s4;s7s18;d7;d8;s5s21;s8s19;s20s22;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;s28;s29;/rC:14.4602,2.9334,0;15.1367,4.821,0;13.8114,3.7012,0;15.7854,4.0532,0;14.1529,4.6411,0;15.4505,3.1055,0;12.8269,3.5256,0;2.8247,-.429,0;;-1.9631,.0354,0;9.7794,2.4535,0;.0282,1.4032,0;-1.9631,1.4385,0;9.1341,1.6829,0;.4589,1.4385,0;10.4643,.569,0;-.7521,-.6591,0;10.764,2.278,0;.4589,.0354,0;11.1096,1.3396,0;13.8463,6.3458,0;12.8815,-.7635,0;3.8096,-.2563,0;4.7946,-.0837,0;5.7796,.089,0;6.7646,.2617,0;7.7495,.4344,0;-.7521,2.1473,0;9.4732,.7367,0;16.7691,4.2331,0;12.4868,2.5853,0;12.1826,4.2904,0;2.4817,-1.3684,0;13.5075,5.405,0;2.1826,.3376,0;12.2372,.0013,0;16.0959,2.3417,0;14.2894,2.4635,0;15.3054,5.2917,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;9.9509,2.9232,0;9.3464,2.7035,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;8.8131,2.0662,0;8.7003,1.4341,0;.6318,1.9077,0;.9511,1.3507,0;10.2956,.0983,0;10.898,.3202,0;-.7521,-1.1591,0;10.7639,2.778,0;.629,-.4348,0;11.5419,1.5909,0;14.3168,6.1764,0;13.3759,6.5152,0;14.0157,6.8163,0;12.4991,-1.0857,0;13.2638,-.4414,0;13.2036,-1.1459,0;3.7233,.2361,0;3.896,-.7488,0;4.881,-.5761,0;4.7083,.4088,0;5.8659,-.4034,0;5.6932,.5815,0;6.8509,-.2307,0;6.6782,.7542,0;7.8359,-.0581,0;7.6632,.9269,0;16.9371,4.704,0;17.0929,3.8521,0;12.8089,2.2029,0;-.7521,2.6473,0;9.4747,.2367,0;

Duplicates DB05542_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.sdf

Formula	C₂₇H₄₃ClN₄O₅
MW	539.11
InChIKey	VGDDOIZXGFJDRC-BNHXUGIINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	4.224
PSA	108.76
MR	153.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.1779
PM7_Total_Energy_ev	-6371.75528
PM7_Electronic_Energy_ev	-61938.91307
PM7_Dipole_Debye	40.10064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.783
PM7_LUMO_Energy_ev	-5.325
PM7_COSMO_Area_square_ang	553.74
PM7_COSMO_Volue_cubic_ang	655.82
PM7_Electron_Affinity_ev	5.325
PM7_Ionization_Energy_ev	11.783
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-8.554
PM7_Electronigativity_ev	8.554
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	11.330275007742335
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] 6-[(1~{S},3~{S},4~{R})-4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-3-methoxy-piperidin-1-ium-1-yl]hexanoate
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NC2CC[NH+](CC2OC)CCCCCC(=O)OC3C[NH+]4CCC3CC4
Canonical_SMILES	CO[C@H]1C[N@@H+](CCCCCC(=O)O[C@H]2C[N@@H+]3CC[C@H]2CC3)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N
InChI	1/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/p+2/fC27H43ClN4O5/h30-32H/q+2
InChI_3D	1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/p+2/t22-,24+,25+/m1/s1
AuxInfo	1/1/N:21,22,25,24,26,23,9,10,11,27,12,13,14,1,2,15,16,17,3,6,4,18,5,19,20,8,7,37,30,31,29,28,33,32,34,36,35/E:(7,8)(11,12)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;;s9;s10;s11;;;s9s10;s11;s15s17;s16s18;;;s8;s23;s24;s25;s26;s12s13s15;s14s16s27;s4;s7s18;d7;d8;s5s21;s8s19;s20s22;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;s28;s29;/rC:14.4602,2.9334,0;15.1367,4.821,0;13.8114,3.7012,0;15.7854,4.0532,0;14.1529,4.6411,0;15.4505,3.1055,0;12.8269,3.5256,0;2.8247,-.429,0;;-1.9631,.0354,0;9.7794,2.4535,0;.0282,1.4032,0;-1.9631,1.4385,0;9.1341,1.6829,0;.4589,1.4385,0;10.4643,.569,0;-.7521,-.6591,0;10.764,2.278,0;.4589,.0354,0;11.1096,1.3396,0;13.8463,6.3458,0;12.8815,-.7635,0;3.8096,-.2563,0;4.7946,-.0837,0;5.7796,.089,0;6.7646,.2617,0;7.7495,.4344,0;-.7521,2.1473,0;9.4732,.7367,0;16.7691,4.2331,0;12.4868,2.5853,0;12.1826,4.2904,0;2.4817,-1.3684,0;13.5075,5.405,0;2.1826,.3376,0;12.2372,.0013,0;16.0959,2.3417,0;14.2894,2.4635,0;15.3054,5.2917,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;9.9509,2.9232,0;9.3464,2.7035,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;8.8131,2.0662,0;8.7003,1.4341,0;.6318,1.9077,0;.9511,1.3507,0;10.2956,.0983,0;10.898,.3202,0;-.7521,-1.1591,0;10.7639,2.778,0;.629,-.4348,0;11.5419,1.5909,0;14.3168,6.1764,0;13.3759,6.5152,0;14.0157,6.8163,0;12.4991,-1.0857,0;13.2638,-.4414,0;13.2036,-1.1459,0;3.7233,.2361,0;3.896,-.7488,0;4.881,-.5761,0;4.7083,.4088,0;5.8659,-.4034,0;5.6932,.5815,0;6.8509,-.2307,0;6.6782,.7542,0;7.8359,-.0581,0;7.6632,.9269,0;16.9371,4.704,0;17.0929,3.8521,0;12.8089,2.2029,0;-.7521,2.6473,0;9.4747,.2367,0;
Duplicates	DB05542_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p7.sdf