CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109797_t0 (10554)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey KUQPKBICNIKZDN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.2091

PSA 55.61

MR 110.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.44971

PM7_Total_Energy_ev -4011.68574

PM7_Electronic_Energy_ev -33657.16611

PM7_Dipole_Debye 5.6207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 421.06

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 2.6684066593886464

OPENEYE_Name 7-ethyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]pyrido[4,3-c]carbazol-1-one

SMILES c1ccc2c(c1)c3c4c(ccc3n2CC)ccn(c4=O)Cc5c(nc[nH]5)C

Canonical_SMILES CCn1c2ccc3c(c2c2c1cccc2)c(=O)n(cc3)Cc1[nH]cnc1C

InChI 1/C22H20N4O/c1-3-26-18-7-5-4-6-16(18)21-19(26)9-8-15-10-11-25(22(27)20(15)21)12-17-14(2)23-13-24-17/h4-11,13H,3,12H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H20N4O/c1-3-26-18-7-5-4-6-16(18)21-19(26)9-8-15-10-11-25(22(27)20(15)21)12-17-14(2)23-13-24-17/h4-11,13H,3,12H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,19,22,1,2,3,5,4,6,16,17,21,7,14,10,8,15,12,13,11,9,18,23,24,26,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4;s9d10;d5s8;s6d9;;d14;s10;d16;s11;s14;;s15;s20;d7s14;s7s15;s12s13s22;s17s18s21;d18;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-.8562,-2.5284,0;-5.24,-3.0345,0;-1.7341,-3.0343,0;-1.4044,4.0349,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.0865,3.0897,0;-.8929,2.4982,0;.0036,-1.0051,0;;-1.741,-.0093,0;.8663,2.7863,0;-3.4844,-5.0381,0;-.8853,1.4983,0;-3.4859,-4.0381,0;-.4028,4.0399,0;-1.7083,3.0775,0;-3.4873,-3.0381,0;-.8777,.4983,0;-2.6104,.4847,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-5.2377,-.5093,0;-.4224,-2.777,0;-5.2394,-3.5345,0;-1.7345,-3.5343,0;-1.7007,4.4377,0;.4375,-1.2535,0;.4317,.2523,0;1.0181,3.2627,0;.7146,2.3099,0;1.3428,2.6346,0;-2.9844,-5.0374,0;-3.9844,-5.0388,0;-3.4837,-5.5381,0;-.3853,1.5021,0;-1.3853,1.4945,0;-3.9859,-4.0388,0;-2.9859,-4.0374,0;-2.1825,2.9189,0;

Duplicates CHEMBL109797_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	KUQPKBICNIKZDN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.2091
PSA	55.61
MR	110.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.44971
PM7_Total_Energy_ev	-4011.68574
PM7_Electronic_Energy_ev	-33657.16611
PM7_Dipole_Debye	5.6207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	421.06
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	2.6684066593886464
OPENEYE_Name	7-ethyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]pyrido[4,3-c]carbazol-1-one
SMILES	c1ccc2c(c1)c3c4c(ccc3n2CC)ccn(c4=O)Cc5c(nc[nH]5)C
Canonical_SMILES	CCn1c2ccc3c(c2c2c1cccc2)c(=O)n(cc3)Cc1[nH]cnc1C
InChI	1/C22H20N4O/c1-3-26-18-7-5-4-6-16(18)21-19(26)9-8-15-10-11-25(22(27)20(15)21)12-17-14(2)23-13-24-17/h4-11,13H,3,12H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H20N4O/c1-3-26-18-7-5-4-6-16(18)21-19(26)9-8-15-10-11-25(22(27)20(15)21)12-17-14(2)23-13-24-17/h4-11,13H,3,12H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,19,22,1,2,3,5,4,6,16,17,21,7,14,10,8,15,12,13,11,9,18,23,24,26,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4;s9d10;d5s8;s6d9;;d14;s10;d16;s11;s14;;s15;s20;d7s14;s7s15;s12s13s22;s17s18s21;d18;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-.8562,-2.5284,0;-5.24,-3.0345,0;-1.7341,-3.0343,0;-1.4044,4.0349,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.0865,3.0897,0;-.8929,2.4982,0;.0036,-1.0051,0;;-1.741,-.0093,0;.8663,2.7863,0;-3.4844,-5.0381,0;-.8853,1.4983,0;-3.4859,-4.0381,0;-.4028,4.0399,0;-1.7083,3.0775,0;-3.4873,-3.0381,0;-.8777,.4983,0;-2.6104,.4847,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-5.2377,-.5093,0;-.4224,-2.777,0;-5.2394,-3.5345,0;-1.7345,-3.5343,0;-1.7007,4.4377,0;.4375,-1.2535,0;.4317,.2523,0;1.0181,3.2627,0;.7146,2.3099,0;1.3428,2.6346,0;-2.9844,-5.0374,0;-3.9844,-5.0388,0;-3.4837,-5.5381,0;-.3853,1.5021,0;-1.3853,1.4945,0;-3.9859,-4.0388,0;-2.9859,-4.0374,0;-2.1825,2.9189,0;
Duplicates	CHEMBL109797_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109797_t0.sdf