CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198893 (2541843)

Formula C₂₄H₂₃N₃O₂

MW 385.46

InChIKey XOVRMAYXPVDKOS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.8648

PSA 61.44

MR 117.153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.7606

PM7_Total_Energy_ev -4406.10112

PM7_Electronic_Energy_ev -37750.64404

PM7_Dipole_Debye 6.433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 397.06

PM7_COSMO_Volue_cubic_ang 468.17

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.734887171561051

OPENEYE_Name ~{N}'-ethyl-4-[(5-oxo-6~{H}-benzo[b][1]benzazepin-11-yl)methyl]benzohydrazide

SMILES c1ccc2c(c1)C(=O)Cc3ccccc3N2Cc4ccc(cc4)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)CN1c2ccccc2CC(=O)c2c1cccc2

InChI 1/C24H23N3O2/c1-2-25-26-24(29)18-13-11-17(12-14-18)16-27-21-9-5-3-7-19(21)15-23(28)20-8-4-6-10-22(20)27/h3-14,25H,2,15-16H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H23N3O2/c1-2-25-26-24(29)18-13-11-17(12-14-18)16-27-21-9-5-3-7-19(21)15-23(28)20-8-4-6-10-22(20)27/h3-14,25H,2,15-16H2,1H3,(H,26,29)

AuxInfo 1/1/N:22,24,2,1,4,3,8,5,12,11,9,10,6,7,21,23,16,14,15,13,18,17,19,20,27,26,25,28,29/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;d6;s7;s3;s4;d5;s6d7;d8;s9d10;d11s13;d12s15;s13;s14;s15s19;;s16;s22;s17s18s23;s20;s24s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;1.9925,-4.5321,0;3.7275,-4.5245,0;4.9146,.7195,0;1.9881,-3.5269,0;3.7231,-3.5193,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;2.8622,-5.0258,0;3.962,.4062,0;2.8534,-3.0154,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;2.8666,-6.0258,0;3.3333,1.1944,0;5.4756,-8.5143,0;2.849,-2.0154,0;4.6074,-8.0181,0;2.8446,-1.0154,0;3.7348,-6.5219,0;3.7392,-7.5219,0;1.8935,2.0931,0;2.0028,-6.5295,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;1.561,-4.7846,0;4.1612,-4.7732,0;5.0185,1.2086,0;1.5533,-3.2801,0;4.1557,-3.2686,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.2216,1.6818,0;3.7837,1.4116,0;5.7237,-8.0802,0;5.2275,-8.9484,0;5.9097,-8.7624,0;2.349,-2.0176,0;3.349,-2.0132,0;4.3593,-8.4522,0;4.8555,-7.584,0;4.1667,-6.2701,0;3.3073,-7.7738,0;

Duplicates CHEMBL5198893

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.sdf

Formula	C₂₄H₂₃N₃O₂
MW	385.46
InChIKey	XOVRMAYXPVDKOS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.8648
PSA	61.44
MR	117.153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.7606
PM7_Total_Energy_ev	-4406.10112
PM7_Electronic_Energy_ev	-37750.64404
PM7_Dipole_Debye	6.433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	397.06
PM7_COSMO_Volue_cubic_ang	468.17
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.734887171561051
OPENEYE_Name	~{N}'-ethyl-4-[(5-oxo-6~{H}-benzo[b][1]benzazepin-11-yl)methyl]benzohydrazide
SMILES	c1ccc2c(c1)C(=O)Cc3ccccc3N2Cc4ccc(cc4)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)CN1c2ccccc2CC(=O)c2c1cccc2
InChI	1/C24H23N3O2/c1-2-25-26-24(29)18-13-11-17(12-14-18)16-27-21-9-5-3-7-19(21)15-23(28)20-8-4-6-10-22(20)27/h3-14,25H,2,15-16H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H23N3O2/c1-2-25-26-24(29)18-13-11-17(12-14-18)16-27-21-9-5-3-7-19(21)15-23(28)20-8-4-6-10-22(20)27/h3-14,25H,2,15-16H2,1H3,(H,26,29)
AuxInfo	1/1/N:22,24,2,1,4,3,8,5,12,11,9,10,6,7,21,23,16,14,15,13,18,17,19,20,27,26,25,28,29/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;d6;s7;s3;s4;d5;s6d7;d8;s9d10;d11s13;d12s15;s13;s14;s15s19;;s16;s22;s17s18s23;s20;s24s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;1.9925,-4.5321,0;3.7275,-4.5245,0;4.9146,.7195,0;1.9881,-3.5269,0;3.7231,-3.5193,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;2.8622,-5.0258,0;3.962,.4062,0;2.8534,-3.0154,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;2.8666,-6.0258,0;3.3333,1.1944,0;5.4756,-8.5143,0;2.849,-2.0154,0;4.6074,-8.0181,0;2.8446,-1.0154,0;3.7348,-6.5219,0;3.7392,-7.5219,0;1.8935,2.0931,0;2.0028,-6.5295,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;1.561,-4.7846,0;4.1612,-4.7732,0;5.0185,1.2086,0;1.5533,-3.2801,0;4.1557,-3.2686,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.2216,1.6818,0;3.7837,1.4116,0;5.7237,-8.0802,0;5.2275,-8.9484,0;5.9097,-8.7624,0;2.349,-2.0176,0;3.349,-2.0132,0;4.3593,-8.4522,0;4.8555,-7.584,0;4.1667,-6.2701,0;3.3073,-7.7738,0;
Duplicates	CHEMBL5198893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198893.sdf