CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186850 (2528720)

Formula C₂₄H₁₈N₂O

MW 350.42

InChIKey REXBPEOFCQZRFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.0587

PSA 37.91

MR 110.964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.32194

PM7_Total_Energy_ev -3856.83648

PM7_Electronic_Energy_ev -32831.40763

PM7_Dipole_Debye 3.73047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 351.53

PM7_COSMO_Volue_cubic_ang 421.61

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.553225929000128

OPENEYE_Name 4-(2-methoxyphenyl)-3-phenyl-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc(cc1)c2c(c3c4ccccc4[nH]c3cn2)c5ccccc5OC

Canonical_SMILES COc1ccccc1c1c(ncc2c1c1ccccc1[nH]2)c1ccccc1

InChI 1/C24H18N2O/c1-27-21-14-8-6-12-18(21)23-22-17-11-5-7-13-19(17)26-20(22)15-25-24(23)16-9-3-2-4-10-16/h2-15,26H,1H3

InChI_3D 1S/C24H18N2O/c1-27-21-14-8-6-12-18(21)23-22-17-11-5-7-13-19(17)26-20(22)15-25-24(23)16-9-3-2-4-10-16/h2-15,26H,1H3

AuxInfo 1/0/N:24,1,3,4,2,5,6,7,9,10,8,11,12,13,14,17,15,18,20,21,22,16,19,23,25,26,27/E:(3,4)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;s15;d9s10;d11;d16s18;d12s15;d14s16;d13s18;s17s19;;s14d23;s20s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s26;/rC:6.3225,-2.2371,0;;5.3448,-2.4472,0;6.6349,-1.2871,0;3.1426,-3.5652,0;-.3143,.9606,0;2.1652,-3.7765,0;.9816,-.2059,0;4.6726,-1.6998,0;5.9627,-.5397,0;3.4539,-2.6149,0;.3605,1.7075,0;1.4922,-3.0298,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;4.9782,-.7423,0;2.781,-1.8682,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;1.7967,-2.0719,0;4.3095,.0013,0;.1491,-1.5375,0;4.6201,.9615,0;2.1552,2.0893,0;1.1272,-1.3291,0;6.6568,-2.6089,0;-.3337,-.3724,0;5.1907,-2.9229,0;7.1241,-1.1841,0;3.4774,-3.9366,0;-.8034,1.0645,0;2.0116,-4.2523,0;1.1369,-.6812,0;4.1838,-1.8049,0;6.1189,-.0647,0;3.9431,-2.5114,0;.2068,2.1833,0;1.0035,-3.1355,0;4.1029,2.1801,0;.0449,-1.0485,0;.2533,-2.0265,0;-.3399,-1.6417,0;2.1548,2.5893,0;

Duplicates CHEMBL5186850

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.sdf

Formula	C₂₄H₁₈N₂O
MW	350.42
InChIKey	REXBPEOFCQZRFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.0587
PSA	37.91
MR	110.964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.32194
PM7_Total_Energy_ev	-3856.83648
PM7_Electronic_Energy_ev	-32831.40763
PM7_Dipole_Debye	3.73047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	351.53
PM7_COSMO_Volue_cubic_ang	421.61
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.553225929000128
OPENEYE_Name	4-(2-methoxyphenyl)-3-phenyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc(cc1)c2c(c3c4ccccc4[nH]c3cn2)c5ccccc5OC
Canonical_SMILES	COc1ccccc1c1c(ncc2c1c1ccccc1[nH]2)c1ccccc1
InChI	1/C24H18N2O/c1-27-21-14-8-6-12-18(21)23-22-17-11-5-7-13-19(17)26-20(22)15-25-24(23)16-9-3-2-4-10-16/h2-15,26H,1H3
InChI_3D	1S/C24H18N2O/c1-27-21-14-8-6-12-18(21)23-22-17-11-5-7-13-19(17)26-20(22)15-25-24(23)16-9-3-2-4-10-16/h2-15,26H,1H3
AuxInfo	1/0/N:24,1,3,4,2,5,6,7,9,10,8,11,12,13,14,17,15,18,20,21,22,16,19,23,25,26,27/E:(3,4)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;s15;d9s10;d11;d16s18;d12s15;d14s16;d13s18;s17s19;;s14d23;s20s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s26;/rC:6.3225,-2.2371,0;;5.3448,-2.4472,0;6.6349,-1.2871,0;3.1426,-3.5652,0;-.3143,.9606,0;2.1652,-3.7765,0;.9816,-.2059,0;4.6726,-1.6998,0;5.9627,-.5397,0;3.4539,-2.6149,0;.3605,1.7075,0;1.4922,-3.0298,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;4.9782,-.7423,0;2.781,-1.8682,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;1.7967,-2.0719,0;4.3095,.0013,0;.1491,-1.5375,0;4.6201,.9615,0;2.1552,2.0893,0;1.1272,-1.3291,0;6.6568,-2.6089,0;-.3337,-.3724,0;5.1907,-2.9229,0;7.1241,-1.1841,0;3.4774,-3.9366,0;-.8034,1.0645,0;2.0116,-4.2523,0;1.1369,-.6812,0;4.1838,-1.8049,0;6.1189,-.0647,0;3.9431,-2.5114,0;.2068,2.1833,0;1.0035,-3.1355,0;4.1029,2.1801,0;.0449,-1.0485,0;.2533,-2.0265,0;-.3399,-1.6417,0;2.1548,2.5893,0;
Duplicates	CHEMBL5186850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186850.sdf