CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12526_p7 (10294)

Formula C₄₀H₄₄ClN₅O₇

MW 742.27

InChIKey URWYQGVSPQJGGB-ZFXYIVBJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 97

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.55

logP 5.6995

PSA 171.03

MR 211.94

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.64338

PM7_Total_Energy_ev -8758.21974

PM7_Electronic_Energy_ev -87808.71316

PM7_Dipole_Debye 16.03038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -5.688

PM7_COSMO_Area_square_ang 748.45

PM7_COSMO_Volue_cubic_ang 860.47

PM7_Electron_Affinity_ev 5.688

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 6.112

PM7_Global_Hardness_ev 3.056

PM7_Global_Softness_ev 0.32722513089005234

PM7_Chemical_Potential_ev -8.744

PM7_Electronigativity_ev 8.744

PM7_Back_Donation_Energy_ev -0.764

PM7_Electrophilicity_ev 12.509413612565446

OPENEYE_Name [5-chloro-2-methoxy-4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-ium-1-yl]propanoylamino]phenyl]methyl-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium

SMILES c1ccc(cc1)c2ccccc2NC(=O)OC3CC[NH+](CC3)CCC(=O)Nc4cc(c(cc4Cl)C[NH2+]CC(c5ccc(c6c5ccc(=O)[nH]6)O)O)OC

Canonical_SMILES COc1cc(NC(=O)CC[N@@H+]2CC[C@H](CC2)OC(=O)Nc2ccccc2c2ccccc2)c(cc1C[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl

InChI 1/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/p+2/fC40H44ClN5O7/h42-46H/q+2

InChI_3D 1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/p+2/t35-/m0/s1

AuxInfo 1/1/N:35,1,2,3,4,5,6,7,8,10,9,25,11,26,30,31,37,32,33,38,12,13,36,39,14,18,34,15,17,16,24,20,21,22,40,23,27,28,19,29,53,45,43,44,41,42,49,50,46,47,48,51,52/E:(3,4)(7,8)(15,16)(18,19)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d6s7;d8s14;;s9d16;d12;s16;d10s15;s13;s11d19;d13s18;s12d21;s16;d25;s26;;;;;s30;s31;s30s31;;s18;s28;s37;;s17s39;s19s27;s32s33s38;s21s28;s20s29;s36s39;d27;d28;d29;s22;s40;s23s35;s29s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s43;s44;s45;s49;s50;s42;s45;/rC:-.2307,-20.9377,0;.6351,-21.438,0;-.2362,-19.9377,0;4.7562,-19.0499,0;4.7595,-18.0499,0;1.5044,-20.9332,0;.633,-19.4328,0;3.8914,-19.5521,0;;3.8891,-17.547,0;0,1.0089,0;1.7464,-6.0022,0;.008,-7.0015,0;1.5077,-19.928,0;3.021,-19.0492,0;1.7371,0,0;.8707,-.4993,0;.876,-5.4993,0;1.7414,1.0089,0;3.0155,-18.044,0;.8783,-7.5045,0;.8707,1.5185,0;.0113,-6.0015,0;1.7519,-7.0074,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0073,-9.0016,0;2.1501,-16.5437,0;1.631,-13.3551,0;.3004,-14.4685,0;.9859,-12.5842,0;-.3447,-13.6976,0;1.285,-14.2934,0;-1.7208,-6.0008,0;.875,-4.4993,0;.004,-10.0016,0;.0006,-11.0015,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;-.0052,-12.7515,0;.875,-8.5044,0;2.1497,-17.5437,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8571,-8.4987,0;3.0163,-16.044,0;.8707,2.5185,0;-.1282,-1.5004,0;-.8546,-5.5012,0;1.2843,-16.0434,0;2.6178,-7.5077,0;-.6631,-21.1888,0;.6357,-21.938,0;-.6702,-19.6894,0;5.1891,-19.3001,0;5.1929,-17.8007,0;1.9373,-21.1834,0;.6303,-18.9329,0;3.8919,-20.0521,0;-.4326,-.2506,0;3.8908,-17.047,0;-.4338,1.2576,0;2.1788,-5.7511,0;-.4255,-7.2507,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.0632,-13.6065,0;1.9533,-12.9728,0;-.1327,-14.7184,0;.4717,-14.9383,0;1.4198,-12.3356,0;.8174,-12.1134,0;-.7784,-13.4487,0;-.6659,-14.0808,0;1.7772,-14.3813,0;-1.471,-6.4339,0;-1.9706,-5.5677,0;-2.1539,-6.2507,0;1.375,-4.4988,0;.375,-4.4998,0;-.496,-9.9999,0;.504,-10.0032,0;-.4994,-10.9999,0;.5006,-11.0032,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;2.614,2.0125,0;1.3072,-8.7559,0;1.7166,-17.7935,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;-.4977,-12.665,0;.3739,-3.4998,0;

Duplicates DB12526_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.sdf

Formula	C₄₀H₄₄ClN₅O₇
MW	742.27
InChIKey	URWYQGVSPQJGGB-ZFXYIVBJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	97
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.55
logP	5.6995
PSA	171.03
MR	211.94
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.64338
PM7_Total_Energy_ev	-8758.21974
PM7_Electronic_Energy_ev	-87808.71316
PM7_Dipole_Debye	16.03038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-5.688
PM7_COSMO_Area_square_ang	748.45
PM7_COSMO_Volue_cubic_ang	860.47
PM7_Electron_Affinity_ev	5.688
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	6.112
PM7_Global_Hardness_ev	3.056
PM7_Global_Softness_ev	0.32722513089005234
PM7_Chemical_Potential_ev	-8.744
PM7_Electronigativity_ev	8.744
PM7_Back_Donation_Energy_ev	-0.764
PM7_Electrophilicity_ev	12.509413612565446
OPENEYE_Name	[5-chloro-2-methoxy-4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-ium-1-yl]propanoylamino]phenyl]methyl-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium
SMILES	c1ccc(cc1)c2ccccc2NC(=O)OC3CC[NH+](CC3)CCC(=O)Nc4cc(c(cc4Cl)C[NH2+]CC(c5ccc(c6c5ccc(=O)[nH]6)O)O)OC
Canonical_SMILES	COc1cc(NC(=O)CC[N@@H+]2CC[C@H](CC2)OC(=O)Nc2ccccc2c2ccccc2)c(cc1C[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl
InChI	1/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/p+2/fC40H44ClN5O7/h42-46H/q+2
InChI_3D	1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/p+2/t35-/m0/s1
AuxInfo	1/1/N:35,1,2,3,4,5,6,7,8,10,9,25,11,26,30,31,37,32,33,38,12,13,36,39,14,18,34,15,17,16,24,20,21,22,40,23,27,28,19,29,53,45,43,44,41,42,49,50,46,47,48,51,52/E:(3,4)(7,8)(15,16)(18,19)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d6s7;d8s14;;s9d16;d12;s16;d10s15;s13;s11d19;d13s18;s12d21;s16;d25;s26;;;;;s30;s31;s30s31;;s18;s28;s37;;s17s39;s19s27;s32s33s38;s21s28;s20s29;s36s39;d27;d28;d29;s22;s40;s23s35;s29s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s43;s44;s45;s49;s50;s42;s45;/rC:-.2307,-20.9377,0;.6351,-21.438,0;-.2362,-19.9377,0;4.7562,-19.0499,0;4.7595,-18.0499,0;1.5044,-20.9332,0;.633,-19.4328,0;3.8914,-19.5521,0;;3.8891,-17.547,0;0,1.0089,0;1.7464,-6.0022,0;.008,-7.0015,0;1.5077,-19.928,0;3.021,-19.0492,0;1.7371,0,0;.8707,-.4993,0;.876,-5.4993,0;1.7414,1.0089,0;3.0155,-18.044,0;.8783,-7.5045,0;.8707,1.5185,0;.0113,-6.0015,0;1.7519,-7.0074,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0073,-9.0016,0;2.1501,-16.5437,0;1.631,-13.3551,0;.3004,-14.4685,0;.9859,-12.5842,0;-.3447,-13.6976,0;1.285,-14.2934,0;-1.7208,-6.0008,0;.875,-4.4993,0;.004,-10.0016,0;.0006,-11.0015,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;-.0052,-12.7515,0;.875,-8.5044,0;2.1497,-17.5437,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8571,-8.4987,0;3.0163,-16.044,0;.8707,2.5185,0;-.1282,-1.5004,0;-.8546,-5.5012,0;1.2843,-16.0434,0;2.6178,-7.5077,0;-.6631,-21.1888,0;.6357,-21.938,0;-.6702,-19.6894,0;5.1891,-19.3001,0;5.1929,-17.8007,0;1.9373,-21.1834,0;.6303,-18.9329,0;3.8919,-20.0521,0;-.4326,-.2506,0;3.8908,-17.047,0;-.4338,1.2576,0;2.1788,-5.7511,0;-.4255,-7.2507,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.0632,-13.6065,0;1.9533,-12.9728,0;-.1327,-14.7184,0;.4717,-14.9383,0;1.4198,-12.3356,0;.8174,-12.1134,0;-.7784,-13.4487,0;-.6659,-14.0808,0;1.7772,-14.3813,0;-1.471,-6.4339,0;-1.9706,-5.5677,0;-2.1539,-6.2507,0;1.375,-4.4988,0;.375,-4.4998,0;-.496,-9.9999,0;.504,-10.0032,0;-.4994,-10.9999,0;.5006,-11.0032,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;2.614,2.0125,0;1.3072,-8.7559,0;1.7166,-17.7935,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;-.4977,-12.665,0;.3739,-3.4998,0;
Duplicates	DB12526_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p7.sdf