CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197667_t0 (2540556)

Formula C₂₃H₁₉N₅O

MW 381.44

InChIKey WFDSCMIQRZVGRY-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.5497

PSA 86.46

MR 114.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.57982

PM7_Total_Energy_ev -4306.18025

PM7_Electronic_Energy_ev -36070.06232

PM7_Dipole_Debye 3.95331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 384.15

PM7_COSMO_Volue_cubic_ang 449.61

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.8489757381258025

OPENEYE_Name 1-(2-phenylethyl)-~{N}-(1~{H}-pyrazol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc(cc1)CCc2c3c(cc(n2)C(=O)Nc4cc[nH]n4)c5ccccc5[nH]3

Canonical_SMILES O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1n[nH]cc1

InChI 1/C23H19N5O/c29-23(27-21-12-13-24-28-21)20-14-17-16-8-4-5-9-18(16)26-22(17)19(25-20)11-10-15-6-2-1-3-7-15/h1-9,12-14,26H,10-11H2,(H2,24,27,28,29)/f/h24,27H

InChI_3D 1S/C23H19N5O/c29-23(27-21-12-13-24-28-21)20-14-17-16-8-4-5-9-18(16)26-22(17)19(25-20)11-10-15-6-2-1-3-7-15/h1-9,12-14,26H,10-11H2,(H2,24,27,28,29)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,22,23,10,12,11,15,13,14,16,19,18,20,17,21,26,24,27,28,25,29/E:(2,3)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;d6;d11s13;d7s8;d9s13;s14;s11;d17;s10;s18;s15;s19s22;d18s19;d20;s12s25;s16s17;s20s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;s27;s28;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;6.4137,-2.2558,0;3.3258,-.2052,0;7.2805,-2.7574,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;6.6251,-1.2785,0;4.9782,-.7423,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;7.6198,-1.1715,0;8.0271,-2.0898,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;5.9564,-2.4581,0;3.1701,-.6803,0;7.3316,-3.2548,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;8.5159,-2.195,0;2.1548,2.5893,0;6.1112,-.0595,0;

Duplicates CHEMBL5197667_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.sdf

Formula	C₂₃H₁₉N₅O
MW	381.44
InChIKey	WFDSCMIQRZVGRY-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.5497
PSA	86.46
MR	114.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.57982
PM7_Total_Energy_ev	-4306.18025
PM7_Electronic_Energy_ev	-36070.06232
PM7_Dipole_Debye	3.95331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	384.15
PM7_COSMO_Volue_cubic_ang	449.61
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.8489757381258025
OPENEYE_Name	1-(2-phenylethyl)-~{N}-(1~{H}-pyrazol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc(cc1)CCc2c3c(cc(n2)C(=O)Nc4cc[nH]n4)c5ccccc5[nH]3
Canonical_SMILES	O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1n[nH]cc1
InChI	1/C23H19N5O/c29-23(27-21-12-13-24-28-21)20-14-17-16-8-4-5-9-18(16)26-22(17)19(25-20)11-10-15-6-2-1-3-7-15/h1-9,12-14,26H,10-11H2,(H2,24,27,28,29)/f/h24,27H
InChI_3D	1S/C23H19N5O/c29-23(27-21-12-13-24-28-21)20-14-17-16-8-4-5-9-18(16)26-22(17)19(25-20)11-10-15-6-2-1-3-7-15/h1-9,12-14,26H,10-11H2,(H2,24,27,28,29)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,22,23,10,12,11,15,13,14,16,19,18,20,17,21,26,24,27,28,25,29/E:(2,3)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;d6;d11s13;d7s8;d9s13;s14;s11;d17;s10;s18;s15;s19s22;d18s19;d20;s12s25;s16s17;s20s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;s27;s28;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;6.4137,-2.2558,0;3.3258,-.2052,0;7.2805,-2.7574,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;6.6251,-1.2785,0;4.9782,-.7423,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;7.6198,-1.1715,0;8.0271,-2.0898,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;5.9564,-2.4581,0;3.1701,-.6803,0;7.3316,-3.2548,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;8.5159,-2.195,0;2.1548,2.5893,0;6.1112,-.0595,0;
Duplicates	CHEMBL5197667_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197667_t0.sdf