CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05542_p0 (5495)

Formula C₂₇H₄₁ClN₄O₅

MW 537.1

InChIKey VGDDOIZXGFJDRC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 3.7956

PSA 106.36

MR 151.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.7987

PM7_Total_Energy_ev -6358.70153

PM7_Electronic_Energy_ev -65806.03165

PM7_Dipole_Debye 8.1954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 504.95

PM7_COSMO_Volue_cubic_ang 663.15

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.4792004601410302

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

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NC2CCN(CC2OC)CCCCCC(=O)OC3CN4CCC3CC4

Canonical_SMILES CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CC[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)/f/h30H

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-7.3094,-5.3492,0;-7.6498,-3.3732,0;-6.5378,-4.705,0;-8.4214,-4.0175,0;-6.712,-3.7202,0;-8.2551,-5.0088,0;-5.5985,-5.0479,0;1.7836,-1.0805,0;;-1.9631,.0354,0;-2.425,-5.6525,0;.0282,1.4032,0;-1.9631,1.4385,0;-1.4797,-5.3105,0;.4589,1.4385,0;-2.07,-3.679,0;-.7521,-.6591,0;-3.1879,-5.006,0;.4589,.0354,0;-3.0152,-4.021,0;-6.1156,-2.0941,0;-3.4901,-1.3123,0;2.1238,-2.0209,0;2.464,-2.9612,0;1.5236,-3.3014,0;.5833,-3.6416,0;-.3571,-3.9818,0;-.7521,2.1473,0;-1.2974,-4.322,0;-9.3593,-3.6704,0;-4.8318,-4.4059,0;-5.4258,-6.0329,0;2.4278,-.3157,0;-5.9444,-3.0793,0;.7991,-.905,0;-3.3174,-2.2973,0;-9.0227,-5.6497,0;-7.2223,-5.8416,0;-7.7348,-2.8805,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;-2.8092,-5.9724,0;-2.1762,-6.0862,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-1.3948,-5.8032,0;-.9797,-5.3134,0;.6318,1.9077,0;.9511,1.3507,0;-1.6876,-3.3568,0;-2.32,-3.246,0;-.7521,-1.1591,0;-3.4392,-5.4383,0;.9514,.1217,0;-3.5152,-4.021,0;-6.6082,-2.1797,0;-5.623,-2.0084,0;-6.2013,-1.6014,0;-2.9976,-1.2259,0;-3.9826,-1.3986,0;-3.5765,-.8198,0;1.6536,-2.191,0;2.594,-1.8508,0;2.6341,-3.4314,0;2.9342,-2.7911,0;1.3535,-2.8312,0;1.6937,-3.7716,0;.4132,-3.1714,0;.7534,-4.1118,0;-.5272,-3.5116,0;-.187,-4.452,0;-9.4435,-3.1775,0;-9.744,-3.9897,0;-4.9181,-3.9134,0;

Duplicates DB05542_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.sdf

Formula	C₂₇H₄₁ClN₄O₅
MW	537.1
InChIKey	VGDDOIZXGFJDRC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	3.7956
PSA	106.36
MR	151.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.7987
PM7_Total_Energy_ev	-6358.70153
PM7_Electronic_Energy_ev	-65806.03165
PM7_Dipole_Debye	8.1954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	504.95
PM7_COSMO_Volue_cubic_ang	663.15
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.4792004601410302
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] 6-[(1~{S},3~{S},4~{R})-4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-3-methoxy-1-piperidyl]hexanoate
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NC2CCN(CC2OC)CCCCCC(=O)OC3CN4CCC3CC4
Canonical_SMILES	CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CC[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)/f/h30H
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-7.3094,-5.3492,0;-7.6498,-3.3732,0;-6.5378,-4.705,0;-8.4214,-4.0175,0;-6.712,-3.7202,0;-8.2551,-5.0088,0;-5.5985,-5.0479,0;1.7836,-1.0805,0;;-1.9631,.0354,0;-2.425,-5.6525,0;.0282,1.4032,0;-1.9631,1.4385,0;-1.4797,-5.3105,0;.4589,1.4385,0;-2.07,-3.679,0;-.7521,-.6591,0;-3.1879,-5.006,0;.4589,.0354,0;-3.0152,-4.021,0;-6.1156,-2.0941,0;-3.4901,-1.3123,0;2.1238,-2.0209,0;2.464,-2.9612,0;1.5236,-3.3014,0;.5833,-3.6416,0;-.3571,-3.9818,0;-.7521,2.1473,0;-1.2974,-4.322,0;-9.3593,-3.6704,0;-4.8318,-4.4059,0;-5.4258,-6.0329,0;2.4278,-.3157,0;-5.9444,-3.0793,0;.7991,-.905,0;-3.3174,-2.2973,0;-9.0227,-5.6497,0;-7.2223,-5.8416,0;-7.7348,-2.8805,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;-2.8092,-5.9724,0;-2.1762,-6.0862,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-1.3948,-5.8032,0;-.9797,-5.3134,0;.6318,1.9077,0;.9511,1.3507,0;-1.6876,-3.3568,0;-2.32,-3.246,0;-.7521,-1.1591,0;-3.4392,-5.4383,0;.9514,.1217,0;-3.5152,-4.021,0;-6.6082,-2.1797,0;-5.623,-2.0084,0;-6.2013,-1.6014,0;-2.9976,-1.2259,0;-3.9826,-1.3986,0;-3.5765,-.8198,0;1.6536,-2.191,0;2.594,-1.8508,0;2.6341,-3.4314,0;2.9342,-2.7911,0;1.3535,-2.8312,0;1.6937,-3.7716,0;.4132,-3.1714,0;.7534,-4.1118,0;-.5272,-3.5116,0;-.187,-4.452,0;-9.4435,-3.1775,0;-9.744,-3.9897,0;-4.9181,-3.9134,0;
Duplicates	DB05542_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05542_p0.sdf