CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197272 (2540132)

Formula C₂₂H₂₁N₃O

MW 343.43

InChIKey VIUWHAZNTLZWRS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.8789

PSA 46.06

MR 105.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.09195

PM7_Total_Energy_ev -3838.23728

PM7_Electronic_Energy_ev -30575.57892

PM7_Dipole_Debye 1.79452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 376.09

PM7_COSMO_Volue_cubic_ang 423.11

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.6191255017480253

OPENEYE_Name 4-(carbazol-9-ylmethyl)-~{N}'-ethyl-benzohydrazide

SMILES c1ccc2c(c1)c3ccccc3n2Cc4ccc(cc4)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1cccc2

InChI 1/C22H21N3O/c1-2-23-24-22(26)17-13-11-16(12-14-17)15-25-20-9-5-3-7-18(20)19-8-4-6-10-21(19)25/h3-14,23H,2,15H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H21N3O/c1-2-23-24-22(26)17-13-11-16(12-14-17)15-25-20-9-5-3-7-18(20)19-8-4-6-10-21(19)25/h3-14,23H,2,15H2,1H3,(H,24,26)

AuxInfo 1/1/N:20,22,1,2,3,4,5,6,11,12,9,10,7,8,21,16,15,13,14,17,18,19,25,24,23,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6s13;s7d8;s9d10;d11s13;d12s14;s15;;s16;s20;s17s18s21;s19;s22s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;3.3293,4.6361,0;1.5943,4.6337,0;3.3306,3.6309,0;1.5956,3.6285,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;2.4611,5.1324,0;2.4638,3.122,0;1.6566,.5296,0;3.2835,.528,0;2.4597,6.1324,0;-1.0058,7.1276,0;2.4652,2.122,0;-.1391,6.6288,0;2.4666,1.122,0;1.593,6.6312,0;.7277,6.13,0;3.325,6.6336,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;3.7616,4.8873,0;1.1613,4.8837,0;3.7647,3.3828,0;1.1622,3.3792,0;.527,1.2188,0;4.4295,1.2094,0;-.7564,7.561,0;-1.2552,6.6943,0;-1.4391,7.377,0;2.9652,2.1227,0;1.9652,2.1213,0;-.3885,6.1955,0;.1103,7.0622,0;1.5923,7.1312,0;.7283,5.63,0;

Duplicates CHEMBL5197272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.sdf

Formula	C₂₂H₂₁N₃O
MW	343.43
InChIKey	VIUWHAZNTLZWRS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.8789
PSA	46.06
MR	105.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.09195
PM7_Total_Energy_ev	-3838.23728
PM7_Electronic_Energy_ev	-30575.57892
PM7_Dipole_Debye	1.79452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	376.09
PM7_COSMO_Volue_cubic_ang	423.11
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.6191255017480253
OPENEYE_Name	4-(carbazol-9-ylmethyl)-~{N}'-ethyl-benzohydrazide
SMILES	c1ccc2c(c1)c3ccccc3n2Cc4ccc(cc4)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1cccc2
InChI	1/C22H21N3O/c1-2-23-24-22(26)17-13-11-16(12-14-17)15-25-20-9-5-3-7-18(20)19-8-4-6-10-21(19)25/h3-14,23H,2,15H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H21N3O/c1-2-23-24-22(26)17-13-11-16(12-14-17)15-25-20-9-5-3-7-18(20)19-8-4-6-10-21(19)25/h3-14,23H,2,15H2,1H3,(H,24,26)
AuxInfo	1/1/N:20,22,1,2,3,4,5,6,11,12,9,10,7,8,21,16,15,13,14,17,18,19,25,24,23,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6s13;s7d8;s9d10;d11s13;d12s14;s15;;s16;s20;s17s18s21;s19;s22s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;3.3293,4.6361,0;1.5943,4.6337,0;3.3306,3.6309,0;1.5956,3.6285,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;2.4611,5.1324,0;2.4638,3.122,0;1.6566,.5296,0;3.2835,.528,0;2.4597,6.1324,0;-1.0058,7.1276,0;2.4652,2.122,0;-.1391,6.6288,0;2.4666,1.122,0;1.593,6.6312,0;.7277,6.13,0;3.325,6.6336,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;3.7616,4.8873,0;1.1613,4.8837,0;3.7647,3.3828,0;1.1622,3.3792,0;.527,1.2188,0;4.4295,1.2094,0;-.7564,7.561,0;-1.2552,6.6943,0;-1.4391,7.377,0;2.9652,2.1227,0;1.9652,2.1213,0;-.3885,6.1955,0;.1103,7.0622,0;1.5923,7.1312,0;.7283,5.63,0;
Duplicates	CHEMBL5197272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197272.sdf