CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02868_p0 (3141)

Formula C₄₆H₅₆ClN₅O₇

MW 826.43

InChIKey NUXKIZBEPYVRKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 59

Number_Rings 10

Number_Bonds 124

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.13

logP 5.3803

PSA 127.88

MR 240.16

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.06334

PM7_Total_Energy_ev -9669.40044

PM7_Electronic_Energy_ev -139831.58432

PM7_Dipole_Debye 4.94865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.868

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 637.11

PM7_COSMO_Volue_cubic_ang 988.93

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 7.868

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -3.9805

PM7_Electronigativity_ev 3.9805

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.0378624115755626

OPENEYE_Name methyl (1~{S},13~{S},15~{R},17~{S})-13-[(1~{R},8~{R},9~{R},10~{R},12~{R},16~{R},19~{S})-3'-(2-chloroethyl)-12-ethyl-5-methoxy-8-methyl-2',4'-dioxo-spiro[8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10,5'-oxazolidine]-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4CC(CN(C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(CC71C(=O)N(C(=O)O1)CCCl)CC)C)C(=O)OC

Canonical_SMILES ClCCN1C(=O)O[C@]2(C1=O)C[C@]1(CC)C=CCN3[C@@H]1[C@@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3

InChI 1/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3

InChI_3D 1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1

AuxInfo 1/0/N:38,39,40,41,42,43,44,1,2,15,3,4,20,16,22,46,21,26,27,45,5,6,24,23,28,25,29,30,7,10,8,9,11,12,13,14,31,32,17,19,18,35,37,34,33,36,59,47,48,51,50,49,52,54,53,56,57,58,55/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;;s20;s22;;;s23s24s28;;;s9s14s19s23;s8s22s31s32;s16s25s31;s17s25s32;s24s29;;;;;;s35s38;s37s39;;s45;s11s14;s12s32s40;s17s18s45;s21s27s31;s26s28s29;d17;d18;d19;s18s36;s37;s13s41;s19s42;s46;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s56;/rC:-.6582,.9175,0;;-1.7844,.8083,0;-.468,-1.0267,0;-2.0492,-4.2083,0;-.5577,-2.8758,0;-2.2436,-.2199,0;-1.0993,-4.521,0;-2.2533,-3.2293,0;-3.3183,-.5625,0;-1.5854,-1.1374,0;-.3536,-3.8548,0;-1.5075,-2.5631,0;-3.3234,-1.6893,0;-2.2882,-7.9615,0;-1.2941,-8.0699,0;1.3784,-7.4328,0;2.4658,-6.2346,0;-4.0137,-3.6773,0;-3.8802,.3905,0;-2.6914,-7.0464,0;-1.4367,-4.7641,0;-5.2188,-2.8411,0;-7.0392,-2.1215,0;.2909,-7.3716,0;-5.1778,.5958,0;-2.3046,-5.2607,0;-5.3519,-1.1509,0;-7.0392,-.1743,0;-5.9128,-2.1211,0;-1.1064,-6.3481,0;.2988,-5.3354,0;-3.9155,-2.6821,0;-.6961,-5.4361,0;-.7032,-7.2632,0;.8818,-6.5649,0;-7.6056,-1.1509,0;.4055,-9.7798,0;-9.7079,-2.9237,0;1.4256,-3.9549,0;-1.119,-.1837,0;-5.0228,-5.085,0;.0024,-8.8646,0;-8.9434,-2.279,0;3.0979,-7.9007,0;3.8385,-8.5727,0;-2.2529,-2.0431,0;.5105,-4.3581,0;2.3574,-7.2287,0;-2.1005,-6.2397,0;-5.9123,-.1694,0;.9682,-8.3448,0;3.3337,-5.738,0;-3.2009,-4.2599,0;1.5538,-5.8243,0;-8.3718,-.5083,0;-1.8647,-.8499,0;-4.9246,-4.0898,0;4.579,-9.2447,0;-.4516,1.3728,0;.4976,.0486,0;-2.0764,1.2142,0;-.1771,-1.4334,0;-2.422,-4.5414,0;-.1848,-2.5427,0;-2.5837,-8.3649,0;-1.0925,-8.5275,0;-3.9167,.8892,0;-3.403,.5396,0;-3.0374,-6.6854,0;-3.107,-7.3244,0;-1.0638,-4.431,0;-1.729,-4.3585,0;-5.0537,-3.313,0;-5.6446,-3.1032,0;-6.9515,-2.6137,0;-7.5085,-2.294,0;.1512,-7.8517,0;.7394,-7.5925,0;-5.6008,.8623,0;-5.0019,1.0638,0;-2.5062,-4.8032,0;-2.7807,-5.4134,0;-4.9678,-.8308,0;-4.9695,-1.4731,0;-7.5091,-.0034,0;-6.9535,.3183,0;-6.1083,-2.5813,0;-.6093,-6.4023,0;.7883,-5.2334,0;-.052,-9.9814,0;.8631,-9.5782,0;.6071,-10.2373,0;-9.3856,-3.3059,0;-10.0302,-2.5415,0;-10.0901,-3.246,0;1.224,-3.4974,0;1.6272,-4.4125,0;1.8832,-3.7533,0;-.7859,-.5566,0;-1.4521,.1892,0;-.7461,.1494,0;-5.5203,-5.0359,0;-4.5252,-5.1341,0;-5.0718,-5.5826,0;-.4552,-9.0662,0;.4599,-8.6631,0;-8.6211,-2.6613,0;-9.2658,-1.8968,0;3.4339,-7.5304,0;2.7619,-8.271,0;4.1745,-8.2025,0;3.5025,-8.943,0;-2.1012,-2.5195,0;-8.8416,-.6794,0;

Duplicates DB02868_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.sdf

Formula	C₄₆H₅₆ClN₅O₇
MW	826.43
InChIKey	NUXKIZBEPYVRKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	59
Number_Rings	10
Number_Bonds	124
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.13
logP	5.3803
PSA	127.88
MR	240.16
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.06334
PM7_Total_Energy_ev	-9669.40044
PM7_Electronic_Energy_ev	-139831.58432
PM7_Dipole_Debye	4.94865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.868
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	637.11
PM7_COSMO_Volue_cubic_ang	988.93
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	7.868
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-3.9805
PM7_Electronigativity_ev	3.9805
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.0378624115755626
OPENEYE_Name	methyl (1~{S},13~{S},15~{R},17~{S})-13-[(1~{R},8~{R},9~{R},10~{R},12~{R},16~{R},19~{S})-3'-(2-chloroethyl)-12-ethyl-5-methoxy-8-methyl-2',4'-dioxo-spiro[8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10,5'-oxazolidine]-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4CC(CN(C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(CC71C(=O)N(C(=O)O1)CCCl)CC)C)C(=O)OC
Canonical_SMILES	ClCCN1C(=O)O[C@]2(C1=O)C[C@]1(CC)C=CCN3[C@@H]1[C@@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3
InChI	1/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3
InChI_3D	1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
AuxInfo	1/0/N:38,39,40,41,42,43,44,1,2,15,3,4,20,16,22,46,21,26,27,45,5,6,24,23,28,25,29,30,7,10,8,9,11,12,13,14,31,32,17,19,18,35,37,34,33,36,59,47,48,51,50,49,52,54,53,56,57,58,55/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;;s20;s22;;;s23s24s28;;;s9s14s19s23;s8s22s31s32;s16s25s31;s17s25s32;s24s29;;;;;;s35s38;s37s39;;s45;s11s14;s12s32s40;s17s18s45;s21s27s31;s26s28s29;d17;d18;d19;s18s36;s37;s13s41;s19s42;s46;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s56;/rC:-.6582,.9175,0;;-1.7844,.8083,0;-.468,-1.0267,0;-2.0492,-4.2083,0;-.5577,-2.8758,0;-2.2436,-.2199,0;-1.0993,-4.521,0;-2.2533,-3.2293,0;-3.3183,-.5625,0;-1.5854,-1.1374,0;-.3536,-3.8548,0;-1.5075,-2.5631,0;-3.3234,-1.6893,0;-2.2882,-7.9615,0;-1.2941,-8.0699,0;1.3784,-7.4328,0;2.4658,-6.2346,0;-4.0137,-3.6773,0;-3.8802,.3905,0;-2.6914,-7.0464,0;-1.4367,-4.7641,0;-5.2188,-2.8411,0;-7.0392,-2.1215,0;.2909,-7.3716,0;-5.1778,.5958,0;-2.3046,-5.2607,0;-5.3519,-1.1509,0;-7.0392,-.1743,0;-5.9128,-2.1211,0;-1.1064,-6.3481,0;.2988,-5.3354,0;-3.9155,-2.6821,0;-.6961,-5.4361,0;-.7032,-7.2632,0;.8818,-6.5649,0;-7.6056,-1.1509,0;.4055,-9.7798,0;-9.7079,-2.9237,0;1.4256,-3.9549,0;-1.119,-.1837,0;-5.0228,-5.085,0;.0024,-8.8646,0;-8.9434,-2.279,0;3.0979,-7.9007,0;3.8385,-8.5727,0;-2.2529,-2.0431,0;.5105,-4.3581,0;2.3574,-7.2287,0;-2.1005,-6.2397,0;-5.9123,-.1694,0;.9682,-8.3448,0;3.3337,-5.738,0;-3.2009,-4.2599,0;1.5538,-5.8243,0;-8.3718,-.5083,0;-1.8647,-.8499,0;-4.9246,-4.0898,0;4.579,-9.2447,0;-.4516,1.3728,0;.4976,.0486,0;-2.0764,1.2142,0;-.1771,-1.4334,0;-2.422,-4.5414,0;-.1848,-2.5427,0;-2.5837,-8.3649,0;-1.0925,-8.5275,0;-3.9167,.8892,0;-3.403,.5396,0;-3.0374,-6.6854,0;-3.107,-7.3244,0;-1.0638,-4.431,0;-1.729,-4.3585,0;-5.0537,-3.313,0;-5.6446,-3.1032,0;-6.9515,-2.6137,0;-7.5085,-2.294,0;.1512,-7.8517,0;.7394,-7.5925,0;-5.6008,.8623,0;-5.0019,1.0638,0;-2.5062,-4.8032,0;-2.7807,-5.4134,0;-4.9678,-.8308,0;-4.9695,-1.4731,0;-7.5091,-.0034,0;-6.9535,.3183,0;-6.1083,-2.5813,0;-.6093,-6.4023,0;.7883,-5.2334,0;-.052,-9.9814,0;.8631,-9.5782,0;.6071,-10.2373,0;-9.3856,-3.3059,0;-10.0302,-2.5415,0;-10.0901,-3.246,0;1.224,-3.4974,0;1.6272,-4.4125,0;1.8832,-3.7533,0;-.7859,-.5566,0;-1.4521,.1892,0;-.7461,.1494,0;-5.5203,-5.0359,0;-4.5252,-5.1341,0;-5.0718,-5.5826,0;-.4552,-9.0662,0;.4599,-8.6631,0;-8.6211,-2.6613,0;-9.2658,-1.8968,0;3.4339,-7.5304,0;2.7619,-8.271,0;4.1745,-8.2025,0;3.5025,-8.943,0;-2.1012,-2.5195,0;-8.8416,-.6794,0;
Duplicates	DB02868_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p0.sdf