CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190248 (2532433)

Formula C₃₀H₂₉ClN₄O

MW 497.04

InChIKey NORQTWRCQAAAGD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 7.2469

PSA 47.61

MR 156.674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.798

PM7_Total_Energy_ev -5382.07987

PM7_Electronic_Energy_ev -49816.94031

PM7_Dipole_Debye 2.49998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.753

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 506.91

PM7_COSMO_Volue_cubic_ang 599.49

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 7.753

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 2.5250681560685457

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide

SMILES c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccccc4Nc5cccc(c5C)Cl

Canonical_SMILES O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CCN(CC1)c1ccccc1

InChI 1/C30H29ClN4O/c1-22-27(31)11-7-13-28(22)33-29-12-6-5-10-26(29)30(36)32-23-14-16-25(17-15-23)35-20-18-34(19-21-35)24-8-3-2-4-9-24/h2-17,33H,18-21H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C30H29ClN4O/c1-22-27(31)11-7-13-28(22)33-29-12-6-5-10-26(29)30(36)32-23-14-16-25(17-15-23)35-20-18-34(19-21-35)24-8-3-2-4-9-24/h2-17,33H,18-21H2,1H3,(H,32,36)

AuxInfo 1/1/N:30,1,3,4,2,5,6,8,9,7,16,12,13,14,15,10,11,26,27,28,29,18,21,19,20,17,24,23,22,25,36,34,33,31,32,35/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;;;s5;d6;d10;s11;s6;d7;;d8s9;s10d11;s14d15;d12s17;s13d18;d16s18;s17;;;s26;s27;s18;s19s26s27;s20s28s29;s22s23;s21s25;d25;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s33;s34;/rC:.8674,-3.508,0;.8734,8.5231,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.0103,9.0281,0;-4.1141,8.6614,0;.8734,7.523,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.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,-1.4976,0;.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;.8674,-4.008,0;1.3072,8.7718,0;-.4328,-3.2611,0;2.1675,-3.2611,0;.0125,9.5281,0;-4.1112,9.1614,0;1.306,7.2724,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;-2.3902,6.1525,0;1.3004,5.773,0;

Duplicates CHEMBL5190248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.sdf

Formula	C₃₀H₂₉ClN₄O
MW	497.04
InChIKey	NORQTWRCQAAAGD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	7.2469
PSA	47.61
MR	156.674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.798
PM7_Total_Energy_ev	-5382.07987
PM7_Electronic_Energy_ev	-49816.94031
PM7_Dipole_Debye	2.49998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.753
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	506.91
PM7_COSMO_Volue_cubic_ang	599.49
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	7.753
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	2.5250681560685457
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
SMILES	c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccccc4Nc5cccc(c5C)Cl
Canonical_SMILES	O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CCN(CC1)c1ccccc1
InChI	1/C30H29ClN4O/c1-22-27(31)11-7-13-28(22)33-29-12-6-5-10-26(29)30(36)32-23-14-16-25(17-15-23)35-20-18-34(19-21-35)24-8-3-2-4-9-24/h2-17,33H,18-21H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C30H29ClN4O/c1-22-27(31)11-7-13-28(22)33-29-12-6-5-10-26(29)30(36)32-23-14-16-25(17-15-23)35-20-18-34(19-21-35)24-8-3-2-4-9-24/h2-17,33H,18-21H2,1H3,(H,32,36)
AuxInfo	1/1/N:30,1,3,4,2,5,6,8,9,7,16,12,13,14,15,10,11,26,27,28,29,18,21,19,20,17,24,23,22,25,36,34,33,31,32,35/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;;;s5;d6;d10;s11;s6;d7;;d8s9;s10d11;s14d15;d12s17;s13d18;d16s18;s17;;;s26;s27;s18;s19s26s27;s20s28s29;s22s23;s21s25;d25;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s33;s34;/rC:.8674,-3.508,0;.8734,8.5231,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.0103,9.0281,0;-4.1141,8.6614,0;.8734,7.523,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.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,-1.4976,0;.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;.8674,-4.008,0;1.3072,8.7718,0;-.4328,-3.2611,0;2.1675,-3.2611,0;.0125,9.5281,0;-4.1112,9.1614,0;1.306,7.2724,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;-2.3902,6.1525,0;1.3004,5.773,0;
Duplicates	CHEMBL5190248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190248.sdf