CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196626_p0 (2539439)

Formula C₂₃H₂₅N₃O₂

MW 375.47

InChIKey ONJMNOASLKCPIX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.2736

PSA 61.12

MR 118.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.12163

PM7_Total_Energy_ev -4311.44888

PM7_Electronic_Energy_ev -35095.59838

PM7_Dipole_Debye 4.55753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 400.67

PM7_COSMO_Volue_cubic_ang 444.37

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 2.5995763035763035

OPENEYE_Name 13-methyl-5-[2-(1-piperidyl)ethoxy]-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13-heptaen-16-one

SMILES c1cc2c(c3c1cc(cc3)OCCN4CCCCC4)c5c([nH]2)c(c[nH]c5=O)C

Canonical_SMILES O=c1[nH]cc(c2c1c1c([nH]2)ccc2c1ccc(c2)OCCN1CCCCC1)C

InChI 1/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)

AuxInfo 1/1/N:21,16,17,18,1,4,2,3,19,20,22,23,5,13,15,6,11,7,10,8,9,12,14,25,24,26,27,28/E:(3,4)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s7;s8;s3d8;s4d5;d9;;s9;s12d13;;s16;s16;s17;s18;s15;;s22;s10s12;s13s14;s19s20s22;d14;s11s23;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-2.6096,-2.528,0;;-4.367,-2.5302,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;.8362,5.515,0;1.7064,5.0222,0;-.0286,5.0128,0;1.7118,4.017,0;-.0232,4.0076,0;-5.2387,-4.0345,0;.8525,2.5047,0;.8579,1.5047,0;-3.4873,-3.0381,0;-6.1172,-1.5142,0;.8471,3.5046,0;-5.2367,-.0093,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;.5131,5.8966,0;1.1551,5.9001,0;1.8739,5.4933,0;2.1993,4.9385,0;-.5206,4.9238,0;-.2012,5.4821,0;2.2036,4.1075,0;1.8872,3.5488,0;-.1935,3.5375,0;-.5159,4.0928,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;.3525,2.5019,0;1.3525,2.5074,0;1.3579,1.5074,0;.3579,1.502,0;-3.4866,-3.5381,0;-6.5502,-1.2641,0;

Duplicates CHEMBL5196626_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.sdf

Formula	C₂₃H₂₅N₃O₂
MW	375.47
InChIKey	ONJMNOASLKCPIX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.2736
PSA	61.12
MR	118.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.12163
PM7_Total_Energy_ev	-4311.44888
PM7_Electronic_Energy_ev	-35095.59838
PM7_Dipole_Debye	4.55753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	400.67
PM7_COSMO_Volue_cubic_ang	444.37
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	2.5995763035763035
OPENEYE_Name	13-methyl-5-[2-(1-piperidyl)ethoxy]-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13-heptaen-16-one
SMILES	c1cc2c(c3c1cc(cc3)OCCN4CCCCC4)c5c([nH]2)c(c[nH]c5=O)C
Canonical_SMILES	O=c1[nH]cc(c2c1c1c([nH]2)ccc2c1ccc(c2)OCCN1CCCCC1)C
InChI	1/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)
AuxInfo	1/1/N:21,16,17,18,1,4,2,3,19,20,22,23,5,13,15,6,11,7,10,8,9,12,14,25,24,26,27,28/E:(3,4)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s7;s8;s3d8;s4d5;d9;;s9;s12d13;;s16;s16;s17;s18;s15;;s22;s10s12;s13s14;s19s20s22;d14;s11s23;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-2.6096,-2.528,0;;-4.367,-2.5302,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;.8362,5.515,0;1.7064,5.0222,0;-.0286,5.0128,0;1.7118,4.017,0;-.0232,4.0076,0;-5.2387,-4.0345,0;.8525,2.5047,0;.8579,1.5047,0;-3.4873,-3.0381,0;-6.1172,-1.5142,0;.8471,3.5046,0;-5.2367,-.0093,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;.5131,5.8966,0;1.1551,5.9001,0;1.8739,5.4933,0;2.1993,4.9385,0;-.5206,4.9238,0;-.2012,5.4821,0;2.2036,4.1075,0;1.8872,3.5488,0;-.1935,3.5375,0;-.5159,4.0928,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;.3525,2.5019,0;1.3525,2.5074,0;1.3579,1.5074,0;.3579,1.502,0;-3.4866,-3.5381,0;-6.5502,-1.2641,0;
Duplicates	CHEMBL5196626_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p0.sdf