CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193700 (2536225)

Formula C₃₄H₂₄BrIN₄O₅

MW 775.4

InChIKey IETXMUZWOSTWOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.1425

PSA 111.46

MR 178.824

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.6162

PM7_Total_Energy_ev -7162.84894

PM7_Electronic_Energy_ev -79982.07516

PM7_Dipole_Debye 12.32345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 519.46

PM7_COSMO_Volue_cubic_ang 731.39

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 6.293

PM7_Global_Hardness_ev 3.1465

PM7_Global_Softness_ev 0.3178134435086604

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.786625

PM7_Electrophilicity_ev 4.026080128714445

OPENEYE_Name (3~{S},4~{R})-3-bromo-4-[4-[(~{N}-(1,4-dioxo-2-naphthyl)-4-iodo-anilino)methyl]triazol-1-yl]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)C(C(C(O3)(C)C)Br)n4cc(nn4)CN(c5ccc(cc5)I)C6=CC(=O)c7ccccc7C6=O

Canonical_SMILES Ic1ccc(cc1)N(C1=CC(=O)c2c(C1=O)cccc2)Cc1nnn(c1)[C@@H]1C2=C(OC([C@H]1Br)(C)C)c1c(C(=O)C2=O)cccc1

InChI 1/C34H24BrIN4O5/c1-34(2)33(35)28(27-31(44)30(43)23-9-5-6-10-24(23)32(27)45-34)40-17-19(37-38-40)16-39(20-13-11-18(36)12-14-20)25-15-26(41)21-7-3-4-8-22(21)29(25)42/h3-15,17,28,33H,16H2,1-2H3

InChI_3D 1S/C34H24BrIN4O5/c1-34(2)33(35)28(27-31(44)30(43)23-9-5-6-10-24(23)32(27)45-34)40-17-19(37-38-40)16-39(20-13-11-18(36)12-14-20)25-15-26(41)21-7-3-4-8-22(21)29(25)42/h3-15,17,28,33H,16H2,1-2H3/t28-,33+/m1/s1

AuxInfo 1/0/N:32,33,3,4,2,1,7,8,6,5,11,12,9,10,21,34,13,19,20,18,16,17,15,14,27,23,26,29,24,25,28,22,30,31,44,45,35,36,38,37,39,40,41,42,43/E:(1,2)(11,12)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOBrIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;;d5;d6s14;d7;d8s16;s9d10;s11d12;d13;;s14;s16s21;s17;s15;d22;d21s24;s25s26;s26;s29;s30;s31;s31;s20;s20;d35;s13s29s36;s18s27s34;d23;d24;d25;d28;s22s31;s30;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;/rC:.5461,6.7271,0;1.5368,6.9002,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;.198,5.7814,0;2.1793,6.1275,0;-4.8581,-2.1443,0;-3.6733,-.519,0;.8332,-4.2709,0;-.7527,-4.9745,0;1.2409,-5.1897,0;-.3451,-5.8933,0;;.8451,5.0153,0;1.8358,5.1883,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;-.1615,-4.1679,0;.6538,-6.0056,0;.3065,-.9518,0;-2.4569,-3.2759,0;.4925,4.0662,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;2.4847,4.4126,0;1.1442,3.2915,0;-1.8656,-2.4625,0;2.1426,3.4639,0;.8046,2.3408,0;-.1945,2.1654,0;-.8463,2.9401,0;-1.9707,1.5992,0;-2.3612,3.8161,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;3.4693,4.587,0;2.7852,2.6977,0;-.4988,3.8902,0;-1.0603,1.6649,0;1.0593,-6.9197,0;.2257,7.1109,0;1.7093,7.3696,0;-5.7634,-1.1785,0;-4.8777,.0384,0;-.2944,5.6947,0;2.672,6.2128,0;-5.1527,-2.5483,0;-3.3788,-.115,0;1.1271,-3.8663,0;-1.2498,-4.9208,0;1.7382,-5.2412,0;-.6407,-6.2966,0;-.4756,.1543,0;-2.2544,-3.733,0;1.2974,2.2558,0;-.0236,1.6955,0;-1.5876,1.2779,0;-2.3539,1.9205,0;-2.292,1.2161,0;-2.111,4.2489,0;-2.6115,3.3832,0;-2.7941,4.0664,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5193700

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.sdf

Formula	C₃₄H₂₄BrIN₄O₅
MW	775.4
InChIKey	IETXMUZWOSTWOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.1425
PSA	111.46
MR	178.824
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.6162
PM7_Total_Energy_ev	-7162.84894
PM7_Electronic_Energy_ev	-79982.07516
PM7_Dipole_Debye	12.32345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	519.46
PM7_COSMO_Volue_cubic_ang	731.39
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	6.293
PM7_Global_Hardness_ev	3.1465
PM7_Global_Softness_ev	0.3178134435086604
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.786625
PM7_Electrophilicity_ev	4.026080128714445
OPENEYE_Name	(3~{S},4~{R})-3-bromo-4-[4-[(~{N}-(1,4-dioxo-2-naphthyl)-4-iodo-anilino)methyl]triazol-1-yl]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)C(C(C(O3)(C)C)Br)n4cc(nn4)CN(c5ccc(cc5)I)C6=CC(=O)c7ccccc7C6=O
Canonical_SMILES	Ic1ccc(cc1)N(C1=CC(=O)c2c(C1=O)cccc2)Cc1nnn(c1)[C@@H]1C2=C(OC([C@H]1Br)(C)C)c1c(C(=O)C2=O)cccc1
InChI	1/C34H24BrIN4O5/c1-34(2)33(35)28(27-31(44)30(43)23-9-5-6-10-24(23)32(27)45-34)40-17-19(37-38-40)16-39(20-13-11-18(36)12-14-20)25-15-26(41)21-7-3-4-8-22(21)29(25)42/h3-15,17,28,33H,16H2,1-2H3
InChI_3D	1S/C34H24BrIN4O5/c1-34(2)33(35)28(27-31(44)30(43)23-9-5-6-10-24(23)32(27)45-34)40-17-19(37-38-40)16-39(20-13-11-18(36)12-14-20)25-15-26(41)21-7-3-4-8-22(21)29(25)42/h3-15,17,28,33H,16H2,1-2H3/t28-,33+/m1/s1
AuxInfo	1/0/N:32,33,3,4,2,1,7,8,6,5,11,12,9,10,21,34,13,19,20,18,16,17,15,14,27,23,26,29,24,25,28,22,30,31,44,45,35,36,38,37,39,40,41,42,43/E:(1,2)(11,12)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOBrIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;;d5;d6s14;d7;d8s16;s9d10;s11d12;d13;;s14;s16s21;s17;s15;d22;d21s24;s25s26;s26;s29;s30;s31;s31;s20;s20;d35;s13s29s36;s18s27s34;d23;d24;d25;d28;s22s31;s30;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;/rC:.5461,6.7271,0;1.5368,6.9002,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;.198,5.7814,0;2.1793,6.1275,0;-4.8581,-2.1443,0;-3.6733,-.519,0;.8332,-4.2709,0;-.7527,-4.9745,0;1.2409,-5.1897,0;-.3451,-5.8933,0;;.8451,5.0153,0;1.8358,5.1883,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;-.1615,-4.1679,0;.6538,-6.0056,0;.3065,-.9518,0;-2.4569,-3.2759,0;.4925,4.0662,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;2.4847,4.4126,0;1.1442,3.2915,0;-1.8656,-2.4625,0;2.1426,3.4639,0;.8046,2.3408,0;-.1945,2.1654,0;-.8463,2.9401,0;-1.9707,1.5992,0;-2.3612,3.8161,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;3.4693,4.587,0;2.7852,2.6977,0;-.4988,3.8902,0;-1.0603,1.6649,0;1.0593,-6.9197,0;.2257,7.1109,0;1.7093,7.3696,0;-5.7634,-1.1785,0;-4.8777,.0384,0;-.2944,5.6947,0;2.672,6.2128,0;-5.1527,-2.5483,0;-3.3788,-.115,0;1.1271,-3.8663,0;-1.2498,-4.9208,0;1.7382,-5.2412,0;-.6407,-6.2966,0;-.4756,.1543,0;-2.2544,-3.733,0;1.2974,2.2558,0;-.0236,1.6955,0;-1.5876,1.2779,0;-2.3539,1.9205,0;-2.292,1.2161,0;-2.111,4.2489,0;-2.6115,3.3832,0;-2.7941,4.0664,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5193700
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193700.sdf