CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185456 (2527247)

Formula C₂₄H₁₆BrN₃O

MW 442.31

InChIKey VBUJQCPEULZABE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.8362

PSA 60.68

MR 122.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.64474

PM7_Total_Energy_ev -4238.87191

PM7_Electronic_Energy_ev -36640.25064

PM7_Dipole_Debye 4.18992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 381.56

PM7_COSMO_Volue_cubic_ang 454.42

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.584375350497069

OPENEYE_Name (3~{R})-6-bromo-3-(1~{H}-indol-2-yl)-3-(1~{H}-indol-3-yl)indolin-2-one

SMILES c1ccc2c(c1)cc([nH]2)C3(c4ccc(cc4NC3=O)Br)c5c[nH]c6c5cccc6

Canonical_SMILES Brc1ccc2c(c1)NC(=O)[C@]2(c1cc2c([nH]1)cccc2)c1c[nH]c2c1cccc2

InChI 1/C24H16BrN3O/c25-15-9-10-17-21(12-15)28-23(29)24(17,18-13-26-20-8-4-2-6-16(18)20)22-11-14-5-1-3-7-19(14)27-22/h1-13,26-27H,(H,28,29)/f/h28H

InChI_3D 1S/C24H16BrN3O/c25-15-9-10-17-21(12-15)28-23(29)24(17,18-13-26-20-8-4-2-6-16(18)20)22-11-14-5-1-3-7-19(14)27-22/h1-13,26-27H,(H,28,29)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,13,14,21,15,16,17,18,19,20,22,23,24,29,25,26,27,28/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;;d5s11;d6;s7;d13s15;d8s14;d9s15;s12d16;s10d12;d11;;s16s17s22s23;s13s19;s18s22;s20s23;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;/rC:;7.187,-2.6189,0;0,1.0058,0;6.778,-3.5378,0;.868,-.4978,0;6.5964,-1.8111,0;4.1237,2.0949,0;.868,1.5138,0;5.7785,-3.6489,0;4.2253,3.0903,0;2.6938,-.3125,0;5.9613,2.9133,0;3.9809,-1.7417,0;1.736,-.0012,0;5.6015,-1.9119,0;4.9305,1.504,0;4.853,-1.238,0;1.736,1.0058,0;5.192,-2.8319,0;5.8504,1.9137,0;5.1441,3.4995,0;3.2858,.5023,0;6.021,.2931,0;5.0358,.5024,0;4.1905,-2.7266,0;2.6938,1.3169,0;6.5243,1.1653,0;6.4279,-.6204,0;5.2456,4.4944,0;-.4327,-.2506,0;7.6842,-2.5658,0;-.4337,1.2545,0;7.0732,-3.9414,0;.8677,-.9978,0;6.8,-1.3544,0;3.6669,1.8917,0;.868,2.0138,0;5.5752,-4.1057,0;3.8203,3.3836,0;2.8483,-.788,0;6.418,3.1167,0;3.524,-1.5384,0;3.856,-3.0983,0;2.8483,1.7924,0;7.0215,1.2176,0;

Duplicates CHEMBL5185456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.sdf

Formula	C₂₄H₁₆BrN₃O
MW	442.31
InChIKey	VBUJQCPEULZABE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.8362
PSA	60.68
MR	122.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.64474
PM7_Total_Energy_ev	-4238.87191
PM7_Electronic_Energy_ev	-36640.25064
PM7_Dipole_Debye	4.18992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	381.56
PM7_COSMO_Volue_cubic_ang	454.42
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.584375350497069
OPENEYE_Name	(3~{R})-6-bromo-3-(1~{H}-indol-2-yl)-3-(1~{H}-indol-3-yl)indolin-2-one
SMILES	c1ccc2c(c1)cc([nH]2)C3(c4ccc(cc4NC3=O)Br)c5c[nH]c6c5cccc6
Canonical_SMILES	Brc1ccc2c(c1)NC(=O)[C@]2(c1cc2c([nH]1)cccc2)c1c[nH]c2c1cccc2
InChI	1/C24H16BrN3O/c25-15-9-10-17-21(12-15)28-23(29)24(17,18-13-26-20-8-4-2-6-16(18)20)22-11-14-5-1-3-7-19(14)27-22/h1-13,26-27H,(H,28,29)/f/h28H
InChI_3D	1S/C24H16BrN3O/c25-15-9-10-17-21(12-15)28-23(29)24(17,18-13-26-20-8-4-2-6-16(18)20)22-11-14-5-1-3-7-19(14)27-22/h1-13,26-27H,(H,28,29)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,13,14,21,15,16,17,18,19,20,22,23,24,29,25,26,27,28/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;;d5s11;d6;s7;d13s15;d8s14;d9s15;s12d16;s10d12;d11;;s16s17s22s23;s13s19;s18s22;s20s23;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;/rC:;7.187,-2.6189,0;0,1.0058,0;6.778,-3.5378,0;.868,-.4978,0;6.5964,-1.8111,0;4.1237,2.0949,0;.868,1.5138,0;5.7785,-3.6489,0;4.2253,3.0903,0;2.6938,-.3125,0;5.9613,2.9133,0;3.9809,-1.7417,0;1.736,-.0012,0;5.6015,-1.9119,0;4.9305,1.504,0;4.853,-1.238,0;1.736,1.0058,0;5.192,-2.8319,0;5.8504,1.9137,0;5.1441,3.4995,0;3.2858,.5023,0;6.021,.2931,0;5.0358,.5024,0;4.1905,-2.7266,0;2.6938,1.3169,0;6.5243,1.1653,0;6.4279,-.6204,0;5.2456,4.4944,0;-.4327,-.2506,0;7.6842,-2.5658,0;-.4337,1.2545,0;7.0732,-3.9414,0;.8677,-.9978,0;6.8,-1.3544,0;3.6669,1.8917,0;.868,2.0138,0;5.5752,-4.1057,0;3.8203,3.3836,0;2.8483,-.788,0;6.418,3.1167,0;3.524,-1.5384,0;3.856,-3.0983,0;2.8483,1.7924,0;7.0215,1.2176,0;
Duplicates	CHEMBL5185456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185456.sdf