CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101823 (1963)

Formula C₂₄H₁₈N₂O

MW 350.42

InChIKey IIOMKAGPYJPVNS-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.9957

PSA 33.2

MR 111.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.02808

PM7_Total_Energy_ev -3857.0222

PM7_Electronic_Energy_ev -31711.47165

PM7_Dipole_Debye 6.62583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 366.63

PM7_COSMO_Volue_cubic_ang 424.39

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.473126067286861

OPENEYE_Name 2-benzyl-9-phenyl-1~{H}-pyrrolo[3,4-b]quinolin-3-one

SMILES c1ccc(cc1)c2c3ccccc3nc4c2CN(C4=O)Cc5ccccc5

Canonical_SMILES O=C1N(Cc2ccccc2)Cc2c1nc1ccccc1c2c1ccccc1

InChI 1/C24H18N2O/c27-24-23-20(16-26(24)15-17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)19-13-7-8-14-21(19)25-23/h1-14H,15-16H2

InChI_3D 1S/C24H18N2O/c27-24-23-20(16-26(24)15-17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)19-13-7-8-14-21(19)25-23/h1-14H,15-16H2

AuxInfo 1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,24,23,19,16,15,18,20,17,21,22,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15s16;d17;d12s13;d14s15;s18;s21;s18;s19;s20d21;s22s23s24;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;/rC:2.5961,4.2671,0;9.0338,-.506,0;;3.4643,3.7708,0;1.7293,3.7684,0;8.536,-1.3734,0;8.5366,.3616,0;0,-1.0057,0;.8679,.5078,0;3.4657,2.7656,0;1.7307,2.7632,0;7.5308,-1.373,0;7.5314,.362,0;.8679,-1.5035,0;1.7357,0,0;2.5988,2.2567,0;2.6012,.5067,0;3.4726,-.0003,0;7.0234,-.5054,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7394,-2.2711,0;2.5954,4.7671,0;9.5338,-.5062,0;-.4337,.2487,0;3.8966,4.022,0;1.2963,4.0185,0;8.7865,-1.8061,0;8.7874,.7942,0;-.4327,-1.2563,0;.8679,1.0078,0;3.8997,2.5174,0;1.2972,2.5139,0;7.282,-1.8067,0;7.2828,.7958,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;6.0232,-1.005,0;6.0236,-.005,0;

Duplicates CHEMBL101823

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.sdf

Formula	C₂₄H₁₈N₂O
MW	350.42
InChIKey	IIOMKAGPYJPVNS-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.9957
PSA	33.2
MR	111.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.02808
PM7_Total_Energy_ev	-3857.0222
PM7_Electronic_Energy_ev	-31711.47165
PM7_Dipole_Debye	6.62583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	366.63
PM7_COSMO_Volue_cubic_ang	424.39
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.473126067286861
OPENEYE_Name	2-benzyl-9-phenyl-1~{H}-pyrrolo[3,4-b]quinolin-3-one
SMILES	c1ccc(cc1)c2c3ccccc3nc4c2CN(C4=O)Cc5ccccc5
Canonical_SMILES	O=C1N(Cc2ccccc2)Cc2c1nc1ccccc1c2c1ccccc1
InChI	1/C24H18N2O/c27-24-23-20(16-26(24)15-17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)19-13-7-8-14-21(19)25-23/h1-14H,15-16H2
InChI_3D	1S/C24H18N2O/c27-24-23-20(16-26(24)15-17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)19-13-7-8-14-21(19)25-23/h1-14H,15-16H2
AuxInfo	1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,24,23,19,16,15,18,20,17,21,22,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15s16;d17;d12s13;d14s15;s18;s21;s18;s19;s20d21;s22s23s24;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;/rC:2.5961,4.2671,0;9.0338,-.506,0;;3.4643,3.7708,0;1.7293,3.7684,0;8.536,-1.3734,0;8.5366,.3616,0;0,-1.0057,0;.8679,.5078,0;3.4657,2.7656,0;1.7307,2.7632,0;7.5308,-1.373,0;7.5314,.362,0;.8679,-1.5035,0;1.7357,0,0;2.5988,2.2567,0;2.6012,.5067,0;3.4726,-.0003,0;7.0234,-.5054,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7394,-2.2711,0;2.5954,4.7671,0;9.5338,-.5062,0;-.4337,.2487,0;3.8966,4.022,0;1.2963,4.0185,0;8.7865,-1.8061,0;8.7874,.7942,0;-.4327,-1.2563,0;.8679,1.0078,0;3.8997,2.5174,0;1.2972,2.5139,0;7.282,-1.8067,0;7.2828,.7958,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;6.0232,-1.005,0;6.0236,-.005,0;
Duplicates	CHEMBL101823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101823.sdf