CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195061 (2537725)

Formula C₃₃H₃₁BrN₆O₃

MW 639.55

InChIKey VHHMQDJLZFBPBE-NSFAQDJFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 7.2296

PSA 125.79

MR 170.001

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.19863

PM7_Total_Energy_ev -6695.37156

PM7_Electronic_Energy_ev -66230.60976

PM7_Dipole_Debye 7.14097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 594.39

PM7_COSMO_Volue_cubic_ang 694.73

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 3.521980535537657

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

SMILES c1cc(cc2c1c(c(n2C)c3ncc(cn3)Br)C4CCCC4)C(=O)NC5(CCC5)c6nc7ccc(cc7[nH]6)C=CC(=O)O

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

InChI 1/C33H31BrN6O3/c1-40-26-16-21(9-10-23(26)28(20-5-2-3-6-20)29(40)30-35-17-22(34)18-36-30)31(43)39-33(13-4-14-33)32-37-24-11-7-19(8-12-27(41)42)15-25(24)38-32/h7-12,15-18,20H,2-6,13-14H2,1H3,(H,37,38)(H,39,43)(H,41,42)/f/h38-39,41H

InChI_3D 1S/C33H31BrN6O3/c1-40-26-16-21(9-10-23(26)28(20-5-2-3-6-20)29(40)30-35-17-22(34)18-36-30)31(43)39-33(13-4-14-33)32-37-24-11-7-19(8-12-27(41)42)15-25(24)38-32/h7-12,15-18,20H,2-6,13-14H2,1H3,(H,37,38)(H,39,43)(H,41,42)/b12-8+

AuxInfo 1/1/N:33,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,15,14,23,12,17,18,22,19,32,43,34,35,36,37,39,38,41,42,40/E:(2,3)(5,6)(13,14)(17,18)(35,36)(41,42)/F:33,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,15,14,23,12,17,18,22,19,32,43,34,35,36,37,39,38,42,41,40/E:(2,3)(5,6)(13,14)(17,18)(35,36)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s19;s14s17s33;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;s37;s39;s42;/rC:.868,-.4978,0;;-6.4682,-1.2239,0;-6.4684,-.2233,0;-4.7233,-1.2238,0;.868,1.5138,0;5.7907,-.3606,0;5.7858,1.3745,0;1.736,-.0012,0;-5.5957,-1.7242,0;0,1.0058,0;2.6938,-.3125,0;-5.6059,.2827,0;1.736,1.0058,0;-4.7322,-.2182,0;6.2907,.5113,0;3.2858,.5023,0;4.2858,.5024,0;-4.3982,1.3768,0;-5.5956,-2.7242,0;-6.4615,-3.2243,0;-1.5181,1.8763,0;-6.4614,-4.2243,0;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;4.7858,-.3694,0;4.7858,1.3743,0;-5.3995,1.2685,0;-3.986,.458,0;2.6938,1.3169,0;-2.3827,1.3738,0;-1.5211,2.8763,0;-5.5954,-4.7242,0;-7.3274,-4.7244,0;7.2907,.5156,0;.8677,-.9978,0;-.4327,-.2506,0;-6.9008,-1.4746,0;-6.9023,.0252,0;-4.2896,-1.4725,0;.868,2.0138,0;6.0433,-.7922,0;6.0345,1.8082,0;-5.1625,-2.9742,0;-6.8946,-2.9744,0;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;-3.4966,.3556,0;-2.3812,.8738,0;-7.3274,-5.2244,0;

Duplicates CHEMBL5195061

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.sdf

Formula	C₃₃H₃₁BrN₆O₃
MW	639.55
InChIKey	VHHMQDJLZFBPBE-NSFAQDJFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	7.2296
PSA	125.79
MR	170.001
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.19863
PM7_Total_Energy_ev	-6695.37156
PM7_Electronic_Energy_ev	-66230.60976
PM7_Dipole_Debye	7.14097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	594.39
PM7_COSMO_Volue_cubic_ang	694.73
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	3.521980535537657
OPENEYE_Name	(~{E})-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-carbonyl]amino]cyclobutyl]-3~{H}-benzimidazol-5-yl]prop-2-enoic acid
SMILES	c1cc(cc2c1c(c(n2C)c3ncc(cn3)Br)C4CCCC4)C(=O)NC5(CCC5)c6nc7ccc(cc7[nH]6)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc2c(c1)[nH]c(n2)C1(CCC1)NC(=O)c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Br
InChI	1/C33H31BrN6O3/c1-40-26-16-21(9-10-23(26)28(20-5-2-3-6-20)29(40)30-35-17-22(34)18-36-30)31(43)39-33(13-4-14-33)32-37-24-11-7-19(8-12-27(41)42)15-25(24)38-32/h7-12,15-18,20H,2-6,13-14H2,1H3,(H,37,38)(H,39,43)(H,41,42)/f/h38-39,41H
InChI_3D	1S/C33H31BrN6O3/c1-40-26-16-21(9-10-23(26)28(20-5-2-3-6-20)29(40)30-35-17-22(34)18-36-30)31(43)39-33(13-4-14-33)32-37-24-11-7-19(8-12-27(41)42)15-25(24)38-32/h7-12,15-18,20H,2-6,13-14H2,1H3,(H,37,38)(H,39,43)(H,41,42)/b12-8+
AuxInfo	1/1/N:33,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,15,14,23,12,17,18,22,19,32,43,34,35,36,37,39,38,41,42,40/E:(2,3)(5,6)(13,14)(17,18)(35,36)(41,42)/F:33,24,25,26,27,28,3,20,2,1,4,21,29,30,5,6,7,8,10,31,11,16,9,13,15,14,23,12,17,18,22,19,32,43,34,35,36,37,39,38,42,41,40/E:(2,3)(5,6)(13,14)(17,18)(35,36)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s19;s14s17s33;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;s37;s39;s42;/rC:.868,-.4978,0;;-6.4682,-1.2239,0;-6.4684,-.2233,0;-4.7233,-1.2238,0;.868,1.5138,0;5.7907,-.3606,0;5.7858,1.3745,0;1.736,-.0012,0;-5.5957,-1.7242,0;0,1.0058,0;2.6938,-.3125,0;-5.6059,.2827,0;1.736,1.0058,0;-4.7322,-.2182,0;6.2907,.5113,0;3.2858,.5023,0;4.2858,.5024,0;-4.3982,1.3768,0;-5.5956,-2.7242,0;-6.4615,-3.2243,0;-1.5181,1.8763,0;-6.4614,-4.2243,0;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;4.7858,-.3694,0;4.7858,1.3743,0;-5.3995,1.2685,0;-3.986,.458,0;2.6938,1.3169,0;-2.3827,1.3738,0;-1.5211,2.8763,0;-5.5954,-4.7242,0;-7.3274,-4.7244,0;7.2907,.5156,0;.8677,-.9978,0;-.4327,-.2506,0;-6.9008,-1.4746,0;-6.9023,.0252,0;-4.2896,-1.4725,0;.868,2.0138,0;6.0433,-.7922,0;6.0345,1.8082,0;-5.1625,-2.9742,0;-6.8946,-2.9744,0;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;-3.4966,.3556,0;-2.3812,.8738,0;-7.3274,-5.2244,0;
Duplicates	CHEMBL5195061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195061.sdf