CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04869_p7 (5220)

Formula C₃₈H₄₈Br₂N₉O₅

MW 870.66

InChIKey ITIXDWVDFFXNEG-OQCOJHSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 3.9084

PSA 179.34

MR 232.675

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.03205

PM7_Total_Energy_ev -8907.1838

PM7_Electronic_Energy_ev -113412.76584

PM7_Dipole_Debye 18.10122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 642.66

PM7_COSMO_Volue_cubic_ang 926.18

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 5.912

PM7_Global_Hardness_ev 2.956

PM7_Global_Softness_ev 0.3382949932341001

PM7_Chemical_Potential_ev -6.498

PM7_Electronigativity_ev 6.498

PM7_Back_Donation_Energy_ev -0.739

PM7_Electrophilicity_ev 7.142084573748309

OPENEYE_Name 4-[(2~{R})-3-[[(1~{S})-5-azaniumyl-1-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pentyl]amino]-3-oxo-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propyl]-2,6-dibromo-phenolate

SMILES c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(C(=O)NC(C(=O)N4CCN(CC4)c5cc[nH+]cc5)CCCC[NH3+])Cc6cc(c(c(c6)Br)[O-])Br

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N1CCN(CC1)c1cc[nH+]cc1)NC(=O)[C@H](NC(=O)N1CC[C@H](CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O

InChI 1/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/p+1/fC38H48Br2N9O5/h50h,41-45H/q+1

InChI_3D 1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/p+2/t32-,33+/m0/s1

AuxInfo 1/1/N:1,2,33,34,3,4,35,5,6,23,24,36,9,10,25,26,27,28,29,30,7,8,32,22,12,11,14,31,16,17,13,37,38,15,20,19,21,18,53,54,45,39,46,40,47,41,43,44,42,52,50,49,51,48/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(29,30)(39,40)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NNOOOOO-BrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d3;d7s8;d4s11;s5d6;;s7d15;d8s15;;;;;s11;;;s23;s24;;;s27;s28;s23s24;s12;;s33;s33;s34;s19s35;s20s32;s9d10;s13s18;s14s27s28;s18s22s31;s19s29s30;s21s25s26;s36;s20s37;s21s38;d18;d19;d20;d21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;s45;s45;s46;s47;s39;s45;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;12.3748,-7.3996,0;13.705,-6.2858,0;12.1956,-1.3678,0;11.8986,.3417,0;13.0201,-8.1703,0;14.3503,-7.0565,0;1.7371,0,0;11.5524,-.602,0;1.7358,1.0056,0;12.7205,-6.4613,0;13.5275,-.2557,0;13.1813,-1.1995,0;12.8879,.5196,0;3.4735,1.0079,0;10.146,-3.3866,0;9.7551,-1.9322,0;7.9555,-.3531,0;2.6038,-.4989,0;5.6301,-1.6414,0;5.3306,.0675,0;6.6202,-1.4679,0;6.3207,.2411,0;12.4241,-4.7562,0;11.094,-5.8699,0;11.7788,-3.9855,0;10.4487,-5.0993,0;4.9903,-.8728,0;10.5675,-.7746,0;7.191,-3.9045,0;6.206,-4.0771,0;8.176,-3.7318,0;5.221,-4.2497,0;9.161,-3.5592,0;9.5825,-.9472,0;14.0111,-8.0027,0;2.6012,1.5123,0;12.0785,-5.6945,0;3.4748,.0023,0;10.788,-4.1533,0;6.9705,-.5258,0;4.2361,-4.4223,0;8.9884,-2.5742,0;8.5975,-1.1199,0;4.3394,1.5082,0;10.489,-2.4472,0;10.6944,-2.2752,0;8.2985,.5862,0;14.5132,-.0875,0;13.8211,-1.968,0;13.2322,1.4585,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;11.8821,-7.4852,0;13.8758,-5.8159,0;12.0234,-1.8372,0;11.577,.7246,0;12.8472,-8.6395,0;14.8426,-6.9687,0;2.925,-.8821,0;2.2826,-.882,0;5.1963,-1.8901,0;5.8001,-2.1116,0;5.3306,.5675,0;4.8381,.1539,0;6.6187,-1.9679,0;7.1121,-1.5572,0;6.753,.4923,0;6.1492,.7108,0;12.8564,-5.0074,0;12.7462,-4.3738,0;10.661,-6.1198,0;11.2654,-6.3396,0;12.2126,-3.7368,0;11.6101,-3.5149,0;10.015,-4.8505,0;10.1277,-5.4826,0;4.6681,-1.2552,0;10.6538,-1.2671,0;10.4811,-.2821,0;7.2773,-4.3969,0;7.1047,-3.412,0;6.1197,-3.5846,0;6.2923,-4.5696,0;8.2623,-4.2243,0;8.0897,-3.2393,0;5.1347,-3.7572,0;5.3074,-4.7422,0;9.2473,-4.0517,0;9.4962,-.4547,0;2.5998,2.0123,0;4.1497,-3.9298,0;4.3224,-4.9148,0;8.5187,-2.4027,0;8.426,-1.5895,0;14.3321,-8.386,0;3.7436,-4.5086,0;

Duplicates DB04869_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.sdf

Formula	C₃₈H₄₈Br₂N₉O₅
MW	870.66
InChIKey	ITIXDWVDFFXNEG-OQCOJHSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	3.9084
PSA	179.34
MR	232.675
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.03205
PM7_Total_Energy_ev	-8907.1838
PM7_Electronic_Energy_ev	-113412.76584
PM7_Dipole_Debye	18.10122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	642.66
PM7_COSMO_Volue_cubic_ang	926.18
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	5.912
PM7_Global_Hardness_ev	2.956
PM7_Global_Softness_ev	0.3382949932341001
PM7_Chemical_Potential_ev	-6.498
PM7_Electronigativity_ev	6.498
PM7_Back_Donation_Energy_ev	-0.739
PM7_Electrophilicity_ev	7.142084573748309
OPENEYE_Name	4-[(2~{R})-3-[[(1~{S})-5-azaniumyl-1-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pentyl]amino]-3-oxo-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propyl]-2,6-dibromo-phenolate
SMILES	c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(C(=O)NC(C(=O)N4CCN(CC4)c5cc[nH+]cc5)CCCC[NH3+])Cc6cc(c(c(c6)Br)[O-])Br
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1CCN(CC1)c1cc[nH+]cc1)NC(=O)[C@H](NC(=O)N1CC[C@H](CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O
InChI	1/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/p+1/fC38H48Br2N9O5/h50h,41-45H/q+1
InChI_3D	1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/p+2/t32-,33+/m0/s1
AuxInfo	1/1/N:1,2,33,34,3,4,35,5,6,23,24,36,9,10,25,26,27,28,29,30,7,8,32,22,12,11,14,31,16,17,13,37,38,15,20,19,21,18,53,54,45,39,46,40,47,41,43,44,42,52,50,49,51,48/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(29,30)(39,40)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NNOOOOO-BrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d3;d7s8;d4s11;s5d6;;s7d15;d8s15;;;;;s11;;;s23;s24;;;s27;s28;s23s24;s12;;s33;s33;s34;s19s35;s20s32;s9d10;s13s18;s14s27s28;s18s22s31;s19s29s30;s21s25s26;s36;s20s37;s21s38;d18;d19;d20;d21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;s45;s45;s46;s47;s39;s45;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;12.3748,-7.3996,0;13.705,-6.2858,0;12.1956,-1.3678,0;11.8986,.3417,0;13.0201,-8.1703,0;14.3503,-7.0565,0;1.7371,0,0;11.5524,-.602,0;1.7358,1.0056,0;12.7205,-6.4613,0;13.5275,-.2557,0;13.1813,-1.1995,0;12.8879,.5196,0;3.4735,1.0079,0;10.146,-3.3866,0;9.7551,-1.9322,0;7.9555,-.3531,0;2.6038,-.4989,0;5.6301,-1.6414,0;5.3306,.0675,0;6.6202,-1.4679,0;6.3207,.2411,0;12.4241,-4.7562,0;11.094,-5.8699,0;11.7788,-3.9855,0;10.4487,-5.0993,0;4.9903,-.8728,0;10.5675,-.7746,0;7.191,-3.9045,0;6.206,-4.0771,0;8.176,-3.7318,0;5.221,-4.2497,0;9.161,-3.5592,0;9.5825,-.9472,0;14.0111,-8.0027,0;2.6012,1.5123,0;12.0785,-5.6945,0;3.4748,.0023,0;10.788,-4.1533,0;6.9705,-.5258,0;4.2361,-4.4223,0;8.9884,-2.5742,0;8.5975,-1.1199,0;4.3394,1.5082,0;10.489,-2.4472,0;10.6944,-2.2752,0;8.2985,.5862,0;14.5132,-.0875,0;13.8211,-1.968,0;13.2322,1.4585,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;11.8821,-7.4852,0;13.8758,-5.8159,0;12.0234,-1.8372,0;11.577,.7246,0;12.8472,-8.6395,0;14.8426,-6.9687,0;2.925,-.8821,0;2.2826,-.882,0;5.1963,-1.8901,0;5.8001,-2.1116,0;5.3306,.5675,0;4.8381,.1539,0;6.6187,-1.9679,0;7.1121,-1.5572,0;6.753,.4923,0;6.1492,.7108,0;12.8564,-5.0074,0;12.7462,-4.3738,0;10.661,-6.1198,0;11.2654,-6.3396,0;12.2126,-3.7368,0;11.6101,-3.5149,0;10.015,-4.8505,0;10.1277,-5.4826,0;4.6681,-1.2552,0;10.6538,-1.2671,0;10.4811,-.2821,0;7.2773,-4.3969,0;7.1047,-3.412,0;6.1197,-3.5846,0;6.2923,-4.5696,0;8.2623,-4.2243,0;8.0897,-3.2393,0;5.1347,-3.7572,0;5.3074,-4.7422,0;9.2473,-4.0517,0;9.4962,-.4547,0;2.5998,2.0123,0;4.1497,-3.9298,0;4.3224,-4.9148,0;8.5187,-2.4027,0;8.426,-1.5895,0;14.3321,-8.386,0;3.7436,-4.5086,0;
Duplicates	DB04869_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p7.sdf