CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104229_p0 (4379)

Formula C₂₂H₂₂N₄O

MW 358.44

InChIKey RTLZRRBLSUHEBN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

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 2.89

logP 4.1502

PSA 56.94

MR 112.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.90395

PM7_Total_Energy_ev -4036.92762

PM7_Electronic_Energy_ev -33883.63702

PM7_Dipole_Debye 3.03405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 365.98

PM7_COSMO_Volue_cubic_ang 438.57

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.456050785778694

OPENEYE_Name 3-[(1~{R})-1-[2-(1~{H}-indol-4-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1cc2c(cc[nH]2)c(c1)OCCN3CC=C(CC3)c4c[nH]c5c4cccn5

Canonical_SMILES c1ccc2c(n1)[nH]cc2C1=CCN(CC1)CCOc1cccc2c1cc[nH]2

InChI 1/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)/f/h25H

InChI_3D 1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,16,19,7,8,18,20,21,22,9,17,10,11,12,13,14,15,24,23,25,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;;s3;s6;d9s10;s4d11;d5s11;d10;;s12d16;s16;s17;s19;;s21;d7s15;s8s13;s9s15;s18s20s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:0,1.0058,0;5.8139,-7.2052,0;5.498,-6.2504,0;.868,1.5138,0;;2.6938,-.3125,0;6.7976,-7.4148,0;3.2858,.5023,0;6.9912,-4.0965,0;6.1757,-5.5073,0;1.736,-.0012,0;6.0711,-4.5057,0;1.736,1.0058,0;.868,-.4978,0;7.1606,-5.7172,0;4.3404,-4.5073,0;5.2053,-4.0053,0;3.4702,-4.0043,0;5.2087,-3.0052,0;4.3385,-2.5022,0;2.599,-2.4987,0;1.7332,-1.9983,0;7.4655,-6.6696,0;2.6938,1.3169,0;7.6647,-4.8453,0;3.4648,-2.9992,0;.8675,-1.4978,0;-.4337,1.2545,0;5.4802,-7.5776,0;5.009,-6.1462,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.9526,-7.8902,0;3.7858,.5023,0;7.0953,-3.6074,0;4.3409,-5.0073,0;3.2999,-4.4744,0;2.9775,-3.9191,0;5.3804,-2.5356,0;5.7009,-3.0933,0;4.0188,-2.1177,0;4.6608,-2.12,0;2.8492,-2.0658,0;2.3488,-2.9316,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.8483,1.7924,0;8.162,-4.7933,0;

Duplicates CHEMBL104229_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.sdf

Formula	C₂₂H₂₂N₄O
MW	358.44
InChIKey	RTLZRRBLSUHEBN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
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	2.89
logP	4.1502
PSA	56.94
MR	112.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.90395
PM7_Total_Energy_ev	-4036.92762
PM7_Electronic_Energy_ev	-33883.63702
PM7_Dipole_Debye	3.03405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	365.98
PM7_COSMO_Volue_cubic_ang	438.57
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.456050785778694
OPENEYE_Name	3-[(1~{R})-1-[2-(1~{H}-indol-4-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc2c(cc[nH]2)c(c1)OCCN3CC=C(CC3)c4c[nH]c5c4cccn5
Canonical_SMILES	c1ccc2c(n1)[nH]cc2C1=CCN(CC1)CCOc1cccc2c1cc[nH]2
InChI	1/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)/f/h25H
InChI_3D	1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,16,19,7,8,18,20,21,22,9,17,10,11,12,13,14,15,24,23,25,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;;s3;s6;d9s10;s4d11;d5s11;d10;;s12d16;s16;s17;s19;;s21;d7s15;s8s13;s9s15;s18s20s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:0,1.0058,0;5.8139,-7.2052,0;5.498,-6.2504,0;.868,1.5138,0;;2.6938,-.3125,0;6.7976,-7.4148,0;3.2858,.5023,0;6.9912,-4.0965,0;6.1757,-5.5073,0;1.736,-.0012,0;6.0711,-4.5057,0;1.736,1.0058,0;.868,-.4978,0;7.1606,-5.7172,0;4.3404,-4.5073,0;5.2053,-4.0053,0;3.4702,-4.0043,0;5.2087,-3.0052,0;4.3385,-2.5022,0;2.599,-2.4987,0;1.7332,-1.9983,0;7.4655,-6.6696,0;2.6938,1.3169,0;7.6647,-4.8453,0;3.4648,-2.9992,0;.8675,-1.4978,0;-.4337,1.2545,0;5.4802,-7.5776,0;5.009,-6.1462,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.9526,-7.8902,0;3.7858,.5023,0;7.0953,-3.6074,0;4.3409,-5.0073,0;3.2999,-4.4744,0;2.9775,-3.9191,0;5.3804,-2.5356,0;5.7009,-3.0933,0;4.0188,-2.1177,0;4.6608,-2.12,0;2.8492,-2.0658,0;2.3488,-2.9316,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.8483,1.7924,0;8.162,-4.7933,0;
Duplicates	CHEMBL104229_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p0.sdf