CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16186 (12896)

Formula C₄₉H₄₉N₇O₉

MW 879.97

InChIKey QTPZAEAYDWMVJO-JDVNFPLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 65

Number_Rings 10

Number_Bonds 123

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 5.73

logP 6.9113

PSA 207.03

MR 248.599

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.29225

PM7_Total_Energy_ev -10639.92387

PM7_Electronic_Energy_ev -139898.91433

PM7_Dipole_Debye 12.33022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 744.87

PM7_COSMO_Volue_cubic_ang 1048.69

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 3.8264071640683

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-[2-[5-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)CCn7ccc8c7ccc(c8)n9c(n[nH]c9=O)c1cc(c(cc1O)O)C(C)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[C@H](CC1)CCn1ccc2c1ccc(c2)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O

InChI 1/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/f/h52H

InChI_3D 1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1

AuxInfo 1/1/N:41,42,43,44,45,47,3,4,1,2,46,35,36,5,48,37,38,10,6,7,8,24,9,33,34,49,39,11,19,20,16,15,12,13,14,28,27,17,18,26,22,21,23,25,29,30,31,32,40,50,51,53,52,56,55,54,63,62,57,58,59,60,64,61,65/E:(3,4)(12,13)(16,17)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;d5;s5s6;s7;d8;;s8;d12s14;s1s12;s2d11;s3d6;s4d7;d9s13;s9d15;d14;;s13;s23d24;s24;d27;s28;;;;s14;s28;;;s35;s36;s35s36;s27s30;;;;;s16s41;s39;s40s42;s46;s15s43s44;d17s23;d25;s10s18s48;s31s51;s19s25s31;s26s29s33;s32s37s38;d29;d30;d31;d32;s30s34;s21;s22;s40;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s62;s63;s64;/rC:.8704,-1.5127,0;-6.5784,6.2637,0;-7.4642,6.74,0;-.0014,-1.009,0;-4.8198,8.1548,0;-6.6511,8.274,0;.8682,.5035,0;-6.9666,10.4956,0;-7.4486,12.442,0;-4.1987,7.362,0;-5.7657,7.8091,0;1.7408,.0045,0;-7.9271,10.7742,0;3.4805,.013,0;-6.2435,11.1938,0;2.6073,.5096,0;1.7418,-1.004,0;-5.7293,6.8028,0;-7.5005,7.7451,0;;-8.1717,11.7438,0;-6.4808,12.1706,0;3.4827,-.9957,0;6.0929,-1.4884,0;-9.186,9.5586,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-9.9449,8.13,0;-.8664,1.4998,0;4.3475,.5248,0;7.8213,.5337,0;-3.4766,2.0042,0;-2.6095,3.507,0;-2.6059,1.5019,0;-1.7388,3.0046,0;-3.4739,3.0042,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;-5.5616,9.9549,0;-5.0045,11.8757,0;2.602,1.5096,0;-4.0745,4.648,0;8.9683,-2.8159,0;-4.4177,5.5872,0;-5.2831,10.9153,0;2.6142,-1.5052,0;-10.1722,9.7338,0;-4.7609,6.5265,0;-10.6431,8.8465,0;-9.0455,8.567,0;5.222,.0166,0;-1.7326,1.9995,0;6.0805,1.5202,0;9.576,-1.466,0;-10.1171,7.145,0;-.0005,2,0;8.6966,.0402,0;-9.1334,12.0181,0;-5.2219,13.3861,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-6.5603,5.764,0;-7.8886,6.4758,0;-.4346,-1.2586,0;-4.6826,8.6356,0;-6.6694,8.7737,0;.8667,1.0035,0;-6.8464,10.0103,0;-7.571,12.9268,0;-3.699,7.38,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-3.9688,2.0919,0;-3.6479,1.5345,0;-2.2886,3.8904,0;-2.9317,3.8893,0;-2.9279,1.1194,0;-2.2859,1.1177,0;-1.246,2.9199,0;-1.5689,3.4749,0;-3.9664,2.9178,0;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;-6.0418,10.0941,0;-5.0814,9.8156,0;-5.7009,9.4747,0;-4.5243,11.7364,0;-5.4847,12.015,0;-4.8652,12.3559,0;2.102,1.5069,0;3.102,1.5123,0;-3.6049,4.8196,0;-4.5441,4.4764,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-3.9481,5.7588,0;-4.8873,5.4156,0;-4.8028,10.776,0;-11.1381,8.7756,0;-9.255,12.5031,0;-5.3428,13.8713,0;7.3711,-2.7204,0;

Duplicates DB16186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.sdf

Formula	C₄₉H₄₉N₇O₉
MW	879.97
InChIKey	QTPZAEAYDWMVJO-JDVNFPLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	65
Number_Rings	10
Number_Bonds	123
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	5.73
logP	6.9113
PSA	207.03
MR	248.599
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.29225
PM7_Total_Energy_ev	-10639.92387
PM7_Electronic_Energy_ev	-139898.91433
PM7_Dipole_Debye	12.33022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	744.87
PM7_COSMO_Volue_cubic_ang	1048.69
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	3.8264071640683
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-[2-[5-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)CCn7ccc8c7ccc(c8)n9c(n[nH]c9=O)c1cc(c(cc1O)O)C(C)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[C@H](CC1)CCn1ccc2c1ccc(c2)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI	1/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/f/h52H
InChI_3D	1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1
AuxInfo	1/1/N:41,42,43,44,45,47,3,4,1,2,46,35,36,5,48,37,38,10,6,7,8,24,9,33,34,49,39,11,19,20,16,15,12,13,14,28,27,17,18,26,22,21,23,25,29,30,31,32,40,50,51,53,52,56,55,54,63,62,57,58,59,60,64,61,65/E:(3,4)(12,13)(16,17)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;d5;s5s6;s7;d8;;s8;d12s14;s1s12;s2d11;s3d6;s4d7;d9s13;s9d15;d14;;s13;s23d24;s24;d27;s28;;;;s14;s28;;;s35;s36;s35s36;s27s30;;;;;s16s41;s39;s40s42;s46;s15s43s44;d17s23;d25;s10s18s48;s31s51;s19s25s31;s26s29s33;s32s37s38;d29;d30;d31;d32;s30s34;s21;s22;s40;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s62;s63;s64;/rC:.8704,-1.5127,0;-6.5784,6.2637,0;-7.4642,6.74,0;-.0014,-1.009,0;-4.8198,8.1548,0;-6.6511,8.274,0;.8682,.5035,0;-6.9666,10.4956,0;-7.4486,12.442,0;-4.1987,7.362,0;-5.7657,7.8091,0;1.7408,.0045,0;-7.9271,10.7742,0;3.4805,.013,0;-6.2435,11.1938,0;2.6073,.5096,0;1.7418,-1.004,0;-5.7293,6.8028,0;-7.5005,7.7451,0;;-8.1717,11.7438,0;-6.4808,12.1706,0;3.4827,-.9957,0;6.0929,-1.4884,0;-9.186,9.5586,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-9.9449,8.13,0;-.8664,1.4998,0;4.3475,.5248,0;7.8213,.5337,0;-3.4766,2.0042,0;-2.6095,3.507,0;-2.6059,1.5019,0;-1.7388,3.0046,0;-3.4739,3.0042,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;-5.5616,9.9549,0;-5.0045,11.8757,0;2.602,1.5096,0;-4.0745,4.648,0;8.9683,-2.8159,0;-4.4177,5.5872,0;-5.2831,10.9153,0;2.6142,-1.5052,0;-10.1722,9.7338,0;-4.7609,6.5265,0;-10.6431,8.8465,0;-9.0455,8.567,0;5.222,.0166,0;-1.7326,1.9995,0;6.0805,1.5202,0;9.576,-1.466,0;-10.1171,7.145,0;-.0005,2,0;8.6966,.0402,0;-9.1334,12.0181,0;-5.2219,13.3861,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-6.5603,5.764,0;-7.8886,6.4758,0;-.4346,-1.2586,0;-4.6826,8.6356,0;-6.6694,8.7737,0;.8667,1.0035,0;-6.8464,10.0103,0;-7.571,12.9268,0;-3.699,7.38,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-3.9688,2.0919,0;-3.6479,1.5345,0;-2.2886,3.8904,0;-2.9317,3.8893,0;-2.9279,1.1194,0;-2.2859,1.1177,0;-1.246,2.9199,0;-1.5689,3.4749,0;-3.9664,2.9178,0;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;-6.0418,10.0941,0;-5.0814,9.8156,0;-5.7009,9.4747,0;-4.5243,11.7364,0;-5.4847,12.015,0;-4.8652,12.3559,0;2.102,1.5069,0;3.102,1.5123,0;-3.6049,4.8196,0;-4.5441,4.4764,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-3.9481,5.7588,0;-4.8873,5.4156,0;-4.8028,10.776,0;-11.1381,8.7756,0;-9.255,12.5031,0;-5.3428,13.8713,0;7.3711,-2.7204,0;
Duplicates	DB16186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16186.sdf