CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104229_p7 (4380)

Formula C₂₂H₂₃N₄O

MW 359.45

InChIKey RTLZRRBLSUHEBN-FFAFLKQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.3644

PSA 58.14

MR 113.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.17865

PM7_Total_Energy_ev -4044.75455

PM7_Electronic_Energy_ev -35162.60474

PM7_Dipole_Debye 8.4825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 356.22

PM7_COSMO_Volue_cubic_ang 441.36

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 6.971610403120937

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

SMILES c1cc2c(cc[nH]2)c(c1)OCC[NH+]3CC=C(CC3)c4c[nH]c5c4cccn5

Canonical_SMILES c1ccc2c(n1)[nH]cc2C1=CC[N@@H+](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)/p+1/fC22H23N4O/h25-26H/q+1

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)/p+1

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:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:0,1.0058,0;3.2007,-8.1047,0;3.5743,-7.171,0;.868,1.5138,0;;2.6938,-.3125,0;3.818,-8.8988,0;3.2858,.5023,0;6.104,-6.4857,0;4.5713,-7.0393,0;1.736,-.0012,0;5.1367,-6.2059,0;1.736,1.0058,0;.868,-.4978,0;5.1894,-7.8344,0;3.8121,-5.0921,0;4.797,-5.2654,0;3.4706,-4.1467,0;5.4439,-4.5028,0;5.1025,-3.5573,0;2.599,-2.4987,0;1.7332,-1.9983,0;4.8089,-8.7592,0;2.6938,1.3169,0;6.1367,-7.4923,0;4.1141,-3.3745,0;.8675,-1.4978,0;-.4337,1.2545,0;2.7056,-8.1745,0;3.2675,-6.7762,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.6302,-9.3622,0;3.7858,.5023,0;6.4988,-6.1788,0;3.4903,-5.4748,0;3.0375,-4.3965,0;3.1487,-3.7641,0;5.8778,-4.2543,0;5.7636,-4.8872,0;5.1057,-3.0573,0;5.5953,-3.4727,0;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;6.5505,-7.773,0;4.2872,-2.9054,0;

Duplicates CHEMBL104229_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.sdf

Formula	C₂₂H₂₃N₄O
MW	359.45
InChIKey	RTLZRRBLSUHEBN-FFAFLKQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.3644
PSA	58.14
MR	113.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.17865
PM7_Total_Energy_ev	-4044.75455
PM7_Electronic_Energy_ev	-35162.60474
PM7_Dipole_Debye	8.4825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	356.22
PM7_COSMO_Volue_cubic_ang	441.36
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	6.971610403120937
OPENEYE_Name	3-[(1~{R})-1-[2-(1~{H}-indol-4-yloxy)ethyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc2c(cc[nH]2)c(c1)OCC[NH+]3CC=C(CC3)c4c[nH]c5c4cccn5
Canonical_SMILES	c1ccc2c(n1)[nH]cc2C1=CC[N@@H+](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)/p+1/fC22H23N4O/h25-26H/q+1
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)/p+1
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:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:0,1.0058,0;3.2007,-8.1047,0;3.5743,-7.171,0;.868,1.5138,0;;2.6938,-.3125,0;3.818,-8.8988,0;3.2858,.5023,0;6.104,-6.4857,0;4.5713,-7.0393,0;1.736,-.0012,0;5.1367,-6.2059,0;1.736,1.0058,0;.868,-.4978,0;5.1894,-7.8344,0;3.8121,-5.0921,0;4.797,-5.2654,0;3.4706,-4.1467,0;5.4439,-4.5028,0;5.1025,-3.5573,0;2.599,-2.4987,0;1.7332,-1.9983,0;4.8089,-8.7592,0;2.6938,1.3169,0;6.1367,-7.4923,0;4.1141,-3.3745,0;.8675,-1.4978,0;-.4337,1.2545,0;2.7056,-8.1745,0;3.2675,-6.7762,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.6302,-9.3622,0;3.7858,.5023,0;6.4988,-6.1788,0;3.4903,-5.4748,0;3.0375,-4.3965,0;3.1487,-3.7641,0;5.8778,-4.2543,0;5.7636,-4.8872,0;5.1057,-3.0573,0;5.5953,-3.4727,0;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;6.5505,-7.773,0;4.2872,-2.9054,0;
Duplicates	CHEMBL104229_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104229_p7.sdf