CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192967_p0 (2535419)

Formula C₁₉H₂₀N₄

MW 304.39

InChIKey NOBQEBCEPWNSDW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.3546

PSA 52.74

MR 97.6341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.48154

PM7_Total_Energy_ev -3346.94006

PM7_Electronic_Energy_ev -26340.59559

PM7_Dipole_Debye 7.43194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.642

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 338.57

PM7_COSMO_Volue_cubic_ang 374.65

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 7.642

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 2.6472725768495367

OPENEYE_Name ~{N}'-(10~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}-methyl-propane-1,3-diamine

SMILES c1ccc2c(c1)c(c3c(n2)c4ccccc4[nH]3)NCCCNC

Canonical_SMILES CNCCCNc1c2ccccc2nc2c1[nH]c1c2cccc1

InChI 1/C19H20N4/c1-20-11-6-12-21-17-13-7-2-4-9-15(13)22-18-14-8-3-5-10-16(14)23-19(17)18/h2-5,7-10,20,23H,6,11-12H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H20N4/c1-20-11-6-12-21-17-13-7-2-4-9-15(13)22-18-14-8-3-5-10-16(14)23-19(17)18/h2-5,7-10,20,23H,6,11-12H2,1H3,(H,21,22)

AuxInfo 1/1/N:16,1,2,3,4,17,6,5,7,8,19,18,10,9,11,13,15,12,14,23,22,20,21/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d6;d7s10;s9;d8s9;s12;s10d14;;;s17;s17;s11d12;s13s14;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;6.0781,5.2529,0;4.345,3.2538,0;3.4787,2.7542,0;5.2113,3.7533,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;6.0776,4.2529,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;.8772,-2.0086,0;6.0796,1.0048,0;6.5781,5.2526,0;5.5781,5.2531,0;6.0783,5.7529,0;4.5948,2.8207,0;4.0952,3.6869,0;3.2289,3.1874,0;3.7285,2.3211,0;5.461,3.3202,0;4.9615,4.1865,0;4.3386,1.0126,0;2.1795,2.5049,0;6.5104,4.0027,0;

Duplicates CHEMBL5192967_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.sdf

Formula	C₁₉H₂₀N₄
MW	304.39
InChIKey	NOBQEBCEPWNSDW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.3546
PSA	52.74
MR	97.6341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.48154
PM7_Total_Energy_ev	-3346.94006
PM7_Electronic_Energy_ev	-26340.59559
PM7_Dipole_Debye	7.43194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.642
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	338.57
PM7_COSMO_Volue_cubic_ang	374.65
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	7.642
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	2.6472725768495367
OPENEYE_Name	~{N}'-(10~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}-methyl-propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4[nH]3)NCCCNC
Canonical_SMILES	CNCCCNc1c2ccccc2nc2c1[nH]c1c2cccc1
InChI	1/C19H20N4/c1-20-11-6-12-21-17-13-7-2-4-9-15(13)22-18-14-8-3-5-10-16(14)23-19(17)18/h2-5,7-10,20,23H,6,11-12H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H20N4/c1-20-11-6-12-21-17-13-7-2-4-9-15(13)22-18-14-8-3-5-10-16(14)23-19(17)18/h2-5,7-10,20,23H,6,11-12H2,1H3,(H,21,22)
AuxInfo	1/1/N:16,1,2,3,4,17,6,5,7,8,19,18,10,9,11,13,15,12,14,23,22,20,21/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d6;d7s10;s9;d8s9;s12;s10d14;;;s17;s17;s11d12;s13s14;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;6.0781,5.2529,0;4.345,3.2538,0;3.4787,2.7542,0;5.2113,3.7533,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;6.0776,4.2529,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;.8772,-2.0086,0;6.0796,1.0048,0;6.5781,5.2526,0;5.5781,5.2531,0;6.0783,5.7529,0;4.5948,2.8207,0;4.0952,3.6869,0;3.2289,3.1874,0;3.7285,2.3211,0;5.461,3.3202,0;4.9615,4.1865,0;4.3386,1.0126,0;2.1795,2.5049,0;6.5104,4.0027,0;
Duplicates	CHEMBL5192967_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192967_p0.sdf