CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14850 (12066)

Formula C₃₄H₃₃BrN₆O₃

MW 653.58

InChIKey BMAIGAHXAJEULY-OMUGOUEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.55

logP 7.24

PSA 114.93

MR 174.902

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.06783

PM7_Total_Energy_ev -6844.75557

PM7_Electronic_Energy_ev -69591.50725

PM7_Dipole_Debye 10.39852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 600.69

PM7_COSMO_Volue_cubic_ang 722.5

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 3.55043278885589

OPENEYE_Name (~{E})-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic acid

SMILES c1cc(cc2c1c(c(n2C)c3ncc(cn3)Br)C4CCCC4)C(=O)NC5(CCC5)c6nc7ccc(cc7n6C)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1ccc2c(c1)n(C)c(n2)C1(CCC1)NC(=O)c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Br

InChI 1/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/f/h39,42H

InChI_3D 1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+

AuxInfo 1/1/N:33,34,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,14,15,23,12,17,18,22,19,32,44,35,36,37,40,38,39,42,43,41/E:(3,4)(6,7)(14,15)(18,19)(36,37)(42,43)/F:33,34,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,14,15,23,12,17,18,22,19,32,44,35,36,37,40,38,39,43,42,41/E:(3,4)(6,7)(14,15)(18,19)(36,37)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s3d5;s2d6;s9;s4;s6d9;s5d13;d7s8;d12;s17;;s10;w20;s11;s21;;s24;;s24;s25;s26;s26;s12s27s28;s19s29s30;;;s7d18;d8s18;s13d19;s14s17s33;s15s19s34;s22s32;d22;d23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s33;s34;s34;s34;s40;s43;/rC:.868,-.4978,0;;-5.9703,-2.374,0;-5.1066,-1.8687,0;-6.8516,-.868,0;.868,1.5138,0;5.7907,-.3606,0;5.7858,1.3745,0;1.736,-.0012,0;-6.8428,-1.8736,0;0,1.0058,0;2.6938,-.3125,0;-5.1055,-.8687,0;1.736,1.0058,0;-5.9792,-.3677,0;6.2907,.5113,0;3.2858,.5023,0;4.2858,.5024,0;-4.7713,.7262,0;-7.7059,-2.3787,0;-7.7001,-3.3786,0;-1.5181,1.8763,0;-8.5632,-3.8837,0;2.1518,-3.1787,0;3.0661,-3.5877,0;-4.2708,3.6092,0;2.2559,-2.1828,0;3.7381,-2.8411,0;-4.7683,2.7417,0;-3.4033,3.1118,0;3.2345,-1.9769,0;-3.9008,2.2443,0;3.0028,2.268,0;-6.4437,1.3591,0;4.7858,-.3694,0;4.7858,1.3743,0;-4.359,-.1927,0;2.6938,1.3169,0;-5.7725,.6179,0;-2.3827,1.3738,0;-1.5211,2.8763,0;-9.4321,-3.3887,0;-8.5574,-4.8836,0;7.2907,.5156,0;.8677,-.9978,0;-.4327,-.2506,0;-5.9682,-2.874,0;-4.673,-2.1177,0;-7.2853,-.6192,0;.868,2.0138,0;6.0433,-.7922,0;6.0345,1.8082,0;-8.1404,-2.1312,0;-7.2657,-3.6261,0;1.9968,-3.6541,0;1.6627,-3.0747,0;3.4705,-3.8818,0;2.8157,-4.0204,0;-4.0221,4.043,0;-4.7046,3.8579,0;1.7559,-2.1826,0;2.2042,-1.6854,0;4.1418,-2.5461,0;4.0732,-3.2122,0;-5.202,2.9904,0;-5.017,2.308,0;-2.9696,2.8631,0;-3.1546,3.5455,0;3.6909,-1.7726,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-6.0731,1.6947,0;-6.8143,1.0235,0;-6.7793,1.7297,0;-2.3812,.8738,0;-8.989,-5.1361,0;

Duplicates DB14850

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.sdf

Formula	C₃₄H₃₃BrN₆O₃
MW	653.58
InChIKey	BMAIGAHXAJEULY-OMUGOUEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.55
logP	7.24
PSA	114.93
MR	174.902
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.06783
PM7_Total_Energy_ev	-6844.75557
PM7_Electronic_Energy_ev	-69591.50725
PM7_Dipole_Debye	10.39852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	600.69
PM7_COSMO_Volue_cubic_ang	722.5
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	3.55043278885589
OPENEYE_Name	(~{E})-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic acid
SMILES	c1cc(cc2c1c(c(n2C)c3ncc(cn3)Br)C4CCCC4)C(=O)NC5(CCC5)c6nc7ccc(cc7n6C)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc2c(c1)n(C)c(n2)C1(CCC1)NC(=O)c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Br
InChI	1/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/f/h39,42H
InChI_3D	1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+
AuxInfo	1/1/N:33,34,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,14,15,23,12,17,18,22,19,32,44,35,36,37,40,38,39,42,43,41/E:(3,4)(6,7)(14,15)(18,19)(36,37)(42,43)/F:33,34,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,14,15,23,12,17,18,22,19,32,44,35,36,37,40,38,39,43,42,41/E:(3,4)(6,7)(14,15)(18,19)(36,37)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s3d5;s2d6;s9;s4;s6d9;s5d13;d7s8;d12;s17;;s10;w20;s11;s21;;s24;;s24;s25;s26;s26;s12s27s28;s19s29s30;;;s7d18;d8s18;s13d19;s14s17s33;s15s19s34;s22s32;d22;d23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s33;s34;s34;s34;s40;s43;/rC:.868,-.4978,0;;-5.9703,-2.374,0;-5.1066,-1.8687,0;-6.8516,-.868,0;.868,1.5138,0;5.7907,-.3606,0;5.7858,1.3745,0;1.736,-.0012,0;-6.8428,-1.8736,0;0,1.0058,0;2.6938,-.3125,0;-5.1055,-.8687,0;1.736,1.0058,0;-5.9792,-.3677,0;6.2907,.5113,0;3.2858,.5023,0;4.2858,.5024,0;-4.7713,.7262,0;-7.7059,-2.3787,0;-7.7001,-3.3786,0;-1.5181,1.8763,0;-8.5632,-3.8837,0;2.1518,-3.1787,0;3.0661,-3.5877,0;-4.2708,3.6092,0;2.2559,-2.1828,0;3.7381,-2.8411,0;-4.7683,2.7417,0;-3.4033,3.1118,0;3.2345,-1.9769,0;-3.9008,2.2443,0;3.0028,2.268,0;-6.4437,1.3591,0;4.7858,-.3694,0;4.7858,1.3743,0;-4.359,-.1927,0;2.6938,1.3169,0;-5.7725,.6179,0;-2.3827,1.3738,0;-1.5211,2.8763,0;-9.4321,-3.3887,0;-8.5574,-4.8836,0;7.2907,.5156,0;.8677,-.9978,0;-.4327,-.2506,0;-5.9682,-2.874,0;-4.673,-2.1177,0;-7.2853,-.6192,0;.868,2.0138,0;6.0433,-.7922,0;6.0345,1.8082,0;-8.1404,-2.1312,0;-7.2657,-3.6261,0;1.9968,-3.6541,0;1.6627,-3.0747,0;3.4705,-3.8818,0;2.8157,-4.0204,0;-4.0221,4.043,0;-4.7046,3.8579,0;1.7559,-2.1826,0;2.2042,-1.6854,0;4.1418,-2.5461,0;4.0732,-3.2122,0;-5.202,2.9904,0;-5.017,2.308,0;-2.9696,2.8631,0;-3.1546,3.5455,0;3.6909,-1.7726,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-6.0731,1.6947,0;-6.8143,1.0235,0;-6.7793,1.7297,0;-2.3812,.8738,0;-8.989,-5.1361,0;
Duplicates	DB14850
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14850.sdf