CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197652 (2540541)

Formula C₂₃H₁₇BrN₂O₂

MW 433.3

InChIKey SPOCINZUGNPJOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 6.0874

PSA 35.76

MR 116.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.0119

PM7_Total_Energy_ev -4237.44149

PM7_Electronic_Energy_ev -34984.38177

PM7_Dipole_Debye 3.50719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 382.57

PM7_COSMO_Volue_cubic_ang 447.42

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 2.979128718226068

OPENEYE_Name 9-bromo-6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)c3cc4ccc(cn4c3c(n2)c5ccc(c(c5)OC)OC)Br

Canonical_SMILES COc1ccc(cc1OC)c1nc2ccccc2c2c1n1cc(Br)ccc1c2

InChI 1/C23H17BrN2O2/c1-27-20-10-7-14(11-21(20)28-2)22-23-18(17-5-3-4-6-19(17)25-22)12-16-9-8-15(24)13-26(16)23/h3-13H,1-2H3

InChI_3D 1S/C23H17BrN2O2/c1-27-20-10-7-14(11-21(20)28-2)22-23-18(17-5-3-4-6-19(17)25-22)12-16-9-8-15(24)13-26(16)23/h3-13H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,5,4,19,18,6,8,7,20,11,21,17,9,10,12,14,15,16,13,28,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7s9;s4d8;d5s9;d10;s6;s8d14;s11s13;d7;s17;d18;;s19d20;;;s12d16;s13s17s20;s14s22;s15s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-3.489,-1.0017,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-6.0395,0;-.862,-5.544,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-2.6104,-7.5349,0;.8701,-5.5479,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7417,-7.0394,0;.0029,-6.046,0;-6.9736,-3.0336,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0399,-5.7833,0;-3.4911,-.5017,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.8581,-7.1006,0;-2.3626,-7.9692,0;-3.0447,-7.7827,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;

Duplicates CHEMBL5197652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.sdf

Formula	C₂₃H₁₇BrN₂O₂
MW	433.3
InChIKey	SPOCINZUGNPJOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	6.0874
PSA	35.76
MR	116.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.0119
PM7_Total_Energy_ev	-4237.44149
PM7_Electronic_Energy_ev	-34984.38177
PM7_Dipole_Debye	3.50719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	382.57
PM7_COSMO_Volue_cubic_ang	447.42
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	2.979128718226068
OPENEYE_Name	9-bromo-6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4ccc(cn4c3c(n2)c5ccc(c(c5)OC)OC)Br
Canonical_SMILES	COc1ccc(cc1OC)c1nc2ccccc2c2c1n1cc(Br)ccc1c2
InChI	1/C23H17BrN2O2/c1-27-20-10-7-14(11-21(20)28-2)22-23-18(17-5-3-4-6-19(17)25-22)12-16-9-8-15(24)13-26(16)23/h3-13H,1-2H3
InChI_3D	1S/C23H17BrN2O2/c1-27-20-10-7-14(11-21(20)28-2)22-23-18(17-5-3-4-6-19(17)25-22)12-16-9-8-15(24)13-26(16)23/h3-13H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,5,4,19,18,6,8,7,20,11,21,17,9,10,12,14,15,16,13,28,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7s9;s4d8;d5s9;d10;s6;s8d14;s11s13;d7;s17;d18;;s19d20;;;s12d16;s13s17s20;s14s22;s15s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-3.489,-1.0017,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-6.0395,0;-.862,-5.544,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-2.6104,-7.5349,0;.8701,-5.5479,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7417,-7.0394,0;.0029,-6.046,0;-6.9736,-3.0336,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0399,-5.7833,0;-3.4911,-.5017,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.8581,-7.1006,0;-2.3626,-7.9692,0;-3.0447,-7.7827,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;
Duplicates	CHEMBL5197652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197652.sdf