CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11574_p0 (9295)

Formula C₄₉H₅₅N₉O₇

MW 882.03

InChIKey BVAZQCUMNICBAQ-RQQIEFDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 9

Number_Bonds 128

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 6.79

logP 8.7736

PSA 188.8

MR 252.675

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.45536

PM7_Total_Energy_ev -10503.96287

PM7_Electronic_Energy_ev -130740.17078

PM7_Dipole_Debye 2.71968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 838.28

PM7_COSMO_Volue_cubic_ang 1081.3

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.8117244481605352

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-5-yl]-6-phenyl-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)C2n3c4ccc(cc4cc3-c5ccc(cc5O2)c6cnc([nH]6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC)c8cnc([nH]8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1ccccc1)C(C)C

InChI 1/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/f/h52-55H

InChI_3D 1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

AuxInfo 1/1/N:40,41,42,43,44,45,1,2,3,31,32,7,8,33,34,4,6,5,9,35,36,10,11,12,13,14,48,49,19,16,17,15,18,23,24,20,38,39,22,21,46,47,25,26,27,28,37,29,30,50,51,52,53,57,58,55,56,54,59,60,61,62,64,65,63/E:(1,2)(3,4)(8,9)(12,13)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;;;;;;s10s11;s6d10;s4d12;s5;d7s8;s9d15;s12d18;d11s18;d13s16;d14s17;;;;;;;;;s31;s32;s31;s32;s19;s25s33;s26s34;;;;;;;s27;s28;s40s41s46;s42s43s47;s13d25;s14d26;s23s25;s24s26;s20s22s37;s27s35s38;s28s36s39;s29s46;s30s47;d27;d28;d29;d30;s21s37;s29s44;s30s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s52;s53;s57;s58;/rC:.1989,-5.342,0;-.7855,-5.5177,0;.5445,-4.4036,0;-.8777,.4982,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-1.431,-4.7471,0;-.101,-3.633,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-7.8886,-1.4236,0;1.7778,.1003,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-1.092,-3.8009,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-8.0602,.1891,0;1.9408,1.7139,0;-8.3206,3.5151,0;4.2328,4.1381,0;-7.4814,5.7574,0;6.4587,5.0199,0;-10.3878,1.9529,0;1.6875,4.6233,0;-9.6414,1.2852,0;1.693,3.6218,0;-9.9817,2.8667,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.7744,1.7868,0;2.6465,3.3153,0;-9.8973,5.1007,0;-9.2613,6.3638,0;4.351,6.371,0;5.7144,6.7467,0;-6.3286,7.0501,0;8.1907,5.0321,0;-8.6341,4.4647,0;4.7267,5.0076,0;-8.9477,5.4143,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-8.9861,2.7688,0;3.2328,4.131,0;-7.6846,4.7783,0;5.5962,4.5138,0;-7.3414,3.3119,0;4.7389,3.2756,0;-8.2277,6.423,0;6.4516,6.0198,0;-.8564,-2.5285,0;-6.5318,6.071,0;7.3282,4.526,0;.52,-5.7253,0;-.9563,-5.9876,0;1.0371,-4.3179,0;-.8815,.9982,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-1.9232,-4.835,0;.0718,-3.1638,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-10.6808,1.5477,0;-10.8212,2.2023,0;1.1905,4.5687,0;1.5817,5.112,0;-9.3468,.8812,0;-10.0121,.9498,0;1.591,3.1323,0;1.1955,3.6717,0;-10.4576,3.0199,0;-9.88,3.3562,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-8.2992,1.9423,0;3.0807,3.0672,0;-9.7405,4.6259,0;-10.0541,5.5755,0;-10.3721,4.9439,0;-9.7361,6.207,0;-8.7865,6.5206,0;-9.4181,6.8386,0;4.1041,5.9363,0;4.598,6.8058,0;3.9163,6.618,0;6.1492,6.4998,0;5.2797,6.9936,0;5.9614,7.1815,0;-5.839,6.9485,0;-6.8181,7.1517,0;-6.227,7.5397,0;8.4437,4.6008,0;7.9376,5.4633,0;8.6219,5.2851,0;-9.1089,4.3079,0;4.2919,5.2546,0;-8.4729,5.571,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-7.3114,4.4455,0;5.5997,4.0138,0;

Duplicates DB11574_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.sdf

Formula	C₄₉H₅₅N₉O₇
MW	882.03
InChIKey	BVAZQCUMNICBAQ-RQQIEFDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	9
Number_Bonds	128
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	6.79
logP	8.7736
PSA	188.8
MR	252.675
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.45536
PM7_Total_Energy_ev	-10503.96287
PM7_Electronic_Energy_ev	-130740.17078
PM7_Dipole_Debye	2.71968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	838.28
PM7_COSMO_Volue_cubic_ang	1081.3
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.8117244481605352
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-5-yl]-6-phenyl-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)C2n3c4ccc(cc4cc3-c5ccc(cc5O2)c6cnc([nH]6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC)c8cnc([nH]8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1ccccc1)C(C)C
InChI	1/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/f/h52-55H
InChI_3D	1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
AuxInfo	1/1/N:40,41,42,43,44,45,1,2,3,31,32,7,8,33,34,4,6,5,9,35,36,10,11,12,13,14,48,49,19,16,17,15,18,23,24,20,38,39,22,21,46,47,25,26,27,28,37,29,30,50,51,52,53,57,58,55,56,54,59,60,61,62,64,65,63/E:(1,2)(3,4)(8,9)(12,13)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;;;;;;s10s11;s6d10;s4d12;s5;d7s8;s9d15;s12d18;d11s18;d13s16;d14s17;;;;;;;;;s31;s32;s31;s32;s19;s25s33;s26s34;;;;;;;s27;s28;s40s41s46;s42s43s47;s13d25;s14d26;s23s25;s24s26;s20s22s37;s27s35s38;s28s36s39;s29s46;s30s47;d27;d28;d29;d30;s21s37;s29s44;s30s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s52;s53;s57;s58;/rC:.1989,-5.342,0;-.7855,-5.5177,0;.5445,-4.4036,0;-.8777,.4982,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-1.431,-4.7471,0;-.101,-3.633,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-7.8886,-1.4236,0;1.7778,.1003,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-1.092,-3.8009,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-8.0602,.1891,0;1.9408,1.7139,0;-8.3206,3.5151,0;4.2328,4.1381,0;-7.4814,5.7574,0;6.4587,5.0199,0;-10.3878,1.9529,0;1.6875,4.6233,0;-9.6414,1.2852,0;1.693,3.6218,0;-9.9817,2.8667,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.7744,1.7868,0;2.6465,3.3153,0;-9.8973,5.1007,0;-9.2613,6.3638,0;4.351,6.371,0;5.7144,6.7467,0;-6.3286,7.0501,0;8.1907,5.0321,0;-8.6341,4.4647,0;4.7267,5.0076,0;-8.9477,5.4143,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-8.9861,2.7688,0;3.2328,4.131,0;-7.6846,4.7783,0;5.5962,4.5138,0;-7.3414,3.3119,0;4.7389,3.2756,0;-8.2277,6.423,0;6.4516,6.0198,0;-.8564,-2.5285,0;-6.5318,6.071,0;7.3282,4.526,0;.52,-5.7253,0;-.9563,-5.9876,0;1.0371,-4.3179,0;-.8815,.9982,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-1.9232,-4.835,0;.0718,-3.1638,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-10.6808,1.5477,0;-10.8212,2.2023,0;1.1905,4.5687,0;1.5817,5.112,0;-9.3468,.8812,0;-10.0121,.9498,0;1.591,3.1323,0;1.1955,3.6717,0;-10.4576,3.0199,0;-9.88,3.3562,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-8.2992,1.9423,0;3.0807,3.0672,0;-9.7405,4.6259,0;-10.0541,5.5755,0;-10.3721,4.9439,0;-9.7361,6.207,0;-8.7865,6.5206,0;-9.4181,6.8386,0;4.1041,5.9363,0;4.598,6.8058,0;3.9163,6.618,0;6.1492,6.4998,0;5.2797,6.9936,0;5.9614,7.1815,0;-5.839,6.9485,0;-6.8181,7.1517,0;-6.227,7.5397,0;8.4437,4.6008,0;7.9376,5.4633,0;8.6219,5.2851,0;-9.1089,4.3079,0;4.2919,5.2546,0;-8.4729,5.571,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-7.3114,4.4455,0;5.5997,4.0138,0;
Duplicates	DB11574_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11574_p0.sdf