CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189018_p0 (2531047)

Formula C₂₄H₂₅ClN₄O

MW 420.94

InChIKey JBNHQJVJLARADC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.5937

PSA 56.4

MR 131.535

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.95856

PM7_Total_Energy_ev -4591.53353

PM7_Electronic_Energy_ev -39797.08466

PM7_Dipole_Debye 1.31809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.815

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 429.99

PM7_COSMO_Volue_cubic_ang 507.9

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 7.815

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 2.5390242841100505

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)-~{N}-(4-piperazin-1-ylphenyl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCNCC3)Nc4cccc(c4C)Cl

Canonical_SMILES O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CCNCC1

InChI 1/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)

AuxInfo 1/1/N:24,1,2,3,4,11,7,8,9,10,5,6,20,21,22,23,13,15,14,12,18,17,16,19,30,25,28,27,26,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;s20s21;s14s22s23;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;s28;/rC:.8734,8.5231,0;.0103,9.0281,0;-4.1141,8.6614,0;.8734,7.523,0;-.0001,3.0101,0;1.7349,3.0101,0;-.8617,8.5281,0;-3.2518,8.1551,0;-.0001,4.0153,0;1.7349,4.0153,0;-4.9869,8.1626,0;.0014,7.023,0;-4.126,6.6563,0;.8674,2.5126,0;.8674,4.523,0;-.8706,7.523,0;-3.2533,7.155,0;-4.9972,7.1575,0;.0014,6.023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1274,5.6563,0;.8674,-.4976,0;.8674,1.5126,0;-2.3887,6.6525,0;.8674,5.523,0;-.8646,5.523,0;-5.8654,6.6614,0;1.3072,8.7718,0;.0125,9.5281,0;-4.1112,9.1614,0;1.306,7.2724,0;-.4327,2.7595,0;2.1676,2.7595,0;-1.2932,8.7807,0;-2.8176,8.4032,0;-.4338,4.264,0;2.1686,4.264,0;-5.418,8.4158,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.6274,5.657,0;-3.6274,5.6555,0;-4.1282,5.1563,0;.8674,-.9976,0;-2.3902,6.1525,0;1.3004,5.773,0;

Duplicates CHEMBL5189018_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.sdf

Formula	C₂₄H₂₅ClN₄O
MW	420.94
InChIKey	JBNHQJVJLARADC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.5937
PSA	56.4
MR	131.535
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.95856
PM7_Total_Energy_ev	-4591.53353
PM7_Electronic_Energy_ev	-39797.08466
PM7_Dipole_Debye	1.31809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.815
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	429.99
PM7_COSMO_Volue_cubic_ang	507.9
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	7.815
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	2.5390242841100505
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-(4-piperazin-1-ylphenyl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCNCC3)Nc4cccc(c4C)Cl
Canonical_SMILES	O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CCNCC1
InChI	1/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)
AuxInfo	1/1/N:24,1,2,3,4,11,7,8,9,10,5,6,20,21,22,23,13,15,14,12,18,17,16,19,30,25,28,27,26,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;s20s21;s14s22s23;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;s28;/rC:.8734,8.5231,0;.0103,9.0281,0;-4.1141,8.6614,0;.8734,7.523,0;-.0001,3.0101,0;1.7349,3.0101,0;-.8617,8.5281,0;-3.2518,8.1551,0;-.0001,4.0153,0;1.7349,4.0153,0;-4.9869,8.1626,0;.0014,7.023,0;-4.126,6.6563,0;.8674,2.5126,0;.8674,4.523,0;-.8706,7.523,0;-3.2533,7.155,0;-4.9972,7.1575,0;.0014,6.023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1274,5.6563,0;.8674,-.4976,0;.8674,1.5126,0;-2.3887,6.6525,0;.8674,5.523,0;-.8646,5.523,0;-5.8654,6.6614,0;1.3072,8.7718,0;.0125,9.5281,0;-4.1112,9.1614,0;1.306,7.2724,0;-.4327,2.7595,0;2.1676,2.7595,0;-1.2932,8.7807,0;-2.8176,8.4032,0;-.4338,4.264,0;2.1686,4.264,0;-5.418,8.4158,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.6274,5.657,0;-3.6274,5.6555,0;-4.1282,5.1563,0;.8674,-.9976,0;-2.3902,6.1525,0;1.3004,5.773,0;
Duplicates	CHEMBL5189018_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p0.sdf