CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00762_p7 (859)

Formula C₃₃H₃₉N₄O₆

MW 587.69

InChIKey UWKQSNNFCGGAFS-OKJPPRSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.1811

PSA 115.4

MR 170.596

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.89571

PM7_Total_Energy_ev -7090.04175

PM7_Electronic_Energy_ev -70995.43211

PM7_Dipole_Debye 50.03198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 574.29

PM7_COSMO_Volue_cubic_ang 689.51

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 6.413

PM7_Global_Hardness_ev 3.2065

PM7_Global_Softness_ev 0.3118665211289568

PM7_Chemical_Potential_ev -7.0965

PM7_Electronigativity_ev 7.0965

PM7_Back_Donation_Energy_ev -0.801625

PM7_Electrophilicity_ev 7.852847692187743

OPENEYE_Name [(19~{S})-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ium-1-ylpiperidine-1-carboxylate

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)[NH+]7CCCCC7

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1

InChI 1/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/fC33H39N4O6/h35H/q+1

InChI_3D 1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1

AuxInfo 1/1/N:30,31,32,33,19,20,21,2,1,22,23,24,25,26,27,3,10,17,18,28,8,6,4,5,13,12,7,11,9,14,15,16,29,34,37,36,35,38,39,40,42,41,43/E:(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s13;;s19;s19;;;s20;s21;s22;s23;s22s23;s12s15;;;s6s30;s29s31;d7s9;s11s14s17;s16s26s27;s24s25s28;d14;d15;d16;s15s18;s29;s8s16;s1;s2;s3;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s42;s37;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-1.7321,-.0005,0;4.3475,.5248,0;7.8213,.5337,0;-7.8015,2.2111,0;-6.9356,2.7114,0;-7.8071,1.2111,0;-3.4751,2.0068,0;-4.3422,.504,0;-6.0664,2.2065,0;-6.9379,.7062,0;-2.6044,1.5044,0;-3.4715,.0016,0;-4.3395,1.504,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;-2.5982,.4993,0;-6.0632,1.2013,0;6.0805,1.5202,0;9.576,-1.466,0;-1.7318,-1.0005,0;8.6966,.0402,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-8.2943,2.1261,0;-7.9718,2.6813,0;-7.2567,3.0946,0;-6.6136,3.0938,0;-7.9798,.7419,0;-8.2991,1.3002,0;-3.7973,2.3891,0;-3.1542,2.3902,0;-4.5135,.0343,0;-4.8344,.5916,0;-5.8951,2.6762,0;-5.5739,2.1203,0;-6.6191,.3211,0;-7.2611,.3247,0;-2.4345,1.9746,0;-2.1117,1.4197,0;-3.1515,-.3826,0;-3.7935,-.3809,0;-4.5111,1.9736,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;-5.8943,.7307,0;

Duplicates DB00762_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.sdf

Formula	C₃₃H₃₉N₄O₆
MW	587.69
InChIKey	UWKQSNNFCGGAFS-OKJPPRSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.1811
PSA	115.4
MR	170.596
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.89571
PM7_Total_Energy_ev	-7090.04175
PM7_Electronic_Energy_ev	-70995.43211
PM7_Dipole_Debye	50.03198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	574.29
PM7_COSMO_Volue_cubic_ang	689.51
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	6.413
PM7_Global_Hardness_ev	3.2065
PM7_Global_Softness_ev	0.3118665211289568
PM7_Chemical_Potential_ev	-7.0965
PM7_Electronigativity_ev	7.0965
PM7_Back_Donation_Energy_ev	-0.801625
PM7_Electrophilicity_ev	7.852847692187743
OPENEYE_Name	[(19~{S})-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ium-1-ylpiperidine-1-carboxylate
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1
InChI	1/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/fC33H39N4O6/h35H/q+1
InChI_3D	1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1
AuxInfo	1/1/N:30,31,32,33,19,20,21,2,1,22,23,24,25,26,27,3,10,17,18,28,8,6,4,5,13,12,7,11,9,14,15,16,29,34,37,36,35,38,39,40,42,41,43/E:(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s13;;s19;s19;;;s20;s21;s22;s23;s22s23;s12s15;;;s6s30;s29s31;d7s9;s11s14s17;s16s26s27;s24s25s28;d14;d15;d16;s15s18;s29;s8s16;s1;s2;s3;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s42;s37;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-1.7321,-.0005,0;4.3475,.5248,0;7.8213,.5337,0;-7.8015,2.2111,0;-6.9356,2.7114,0;-7.8071,1.2111,0;-3.4751,2.0068,0;-4.3422,.504,0;-6.0664,2.2065,0;-6.9379,.7062,0;-2.6044,1.5044,0;-3.4715,.0016,0;-4.3395,1.504,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;-2.5982,.4993,0;-6.0632,1.2013,0;6.0805,1.5202,0;9.576,-1.466,0;-1.7318,-1.0005,0;8.6966,.0402,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-8.2943,2.1261,0;-7.9718,2.6813,0;-7.2567,3.0946,0;-6.6136,3.0938,0;-7.9798,.7419,0;-8.2991,1.3002,0;-3.7973,2.3891,0;-3.1542,2.3902,0;-4.5135,.0343,0;-4.8344,.5916,0;-5.8951,2.6762,0;-5.5739,2.1203,0;-6.6191,.3211,0;-7.2611,.3247,0;-2.4345,1.9746,0;-2.1117,1.4197,0;-3.1515,-.3826,0;-3.7935,-.3809,0;-4.5111,1.9736,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;-5.8943,.7307,0;
Duplicates	DB00762_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00762_p7.sdf