CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187469_p7 (2529393)

Formula C₃₀H₃₅ClN₃O

MW 489.08

InChIKey BTPALPJOPINIFI-NOCLJGOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 6.2709

PSA 36.78

MR 153.992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.24667

PM7_Total_Energy_ev -5272.2815

PM7_Electronic_Energy_ev -51506.52838

PM7_Dipole_Debye 19.5565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.087

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 502.36

PM7_COSMO_Volue_cubic_ang 615.52

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 11.087

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -7.233

PM7_Electronigativity_ev 7.233

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 6.787271536066425

OPENEYE_Name 4-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{R})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]benzamide

SMILES c1cc(ccc1c2ccc(cc2C)Cl)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@@H](CC2)NC(=O)c1ccc(cc1)c1ccc(cc1C)Cl)C

InChI 1/C30H34ClN3O/c1-20-4-13-29(34-16-14-33(3)15-17-34)28-19-25(10-12-27(20)28)32-30(35)23-7-5-22(6-8-23)26-11-9-24(31)18-21(26)2/h4-9,11,13,18,25H,10,12,14-17,19H2,1-3H3,(H,32,35)/p+1/fC30H35ClN3O/h32-33H/q+1

InChI_3D 1S/C30H34ClN3O/c1-20-4-13-29(34-16-14-33(3)15-17-34)28-19-25(10-12-27(20)28)32-30(35)23-7-5-22(6-8-23)26-11-9-24(31)18-21(26)2/h4-9,11,13,18,25H,10,12,14-17,19H2,1-3H3,(H,32,35)/p+1/t25-/m1/s1

AuxInfo 1/1/N:28,29,30,6,1,2,4,5,8,22,3,20,7,25,26,23,24,9,21,15,16,10,12,18,27,11,13,14,17,19,35,33,32,31,34/E:(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d6;d3;;s1d2;s3s10;s4d5;;s13;s6d13;s9d11;s7d14;s8d9;s12;s13;s14;s20;;;s23;s24;s21s22;s15;s16;;s17s23s24;s25s26s30;s19s27;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s32;/rC:5.1009,1.7228,0;6.7313,1.1293,0;6.04,4.3022,0;4.7571,.7783,0;6.3874,.1848,0;-.0005,-3.7611,0;-.0005,-2.7554,0;6.3838,5.2468,0;8.0142,4.6533,0;6.0863,1.8936,0;6.6849,3.538,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;7.6703,3.7087,0;.8674,-2.2476,0;7.3727,5.4271,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;8.3119,2.9417,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;7.7148,6.3668,0;4.7801,2.1064,0;7.2235,1.2168,0;5.5477,4.2147,0;4.2644,.693,0;6.7099,-.1973,0;-.4332,-4.0117,0;-.4342,-2.5067,0;6.0613,5.6289,0;8.5068,4.7386,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;8.6954,3.2625,0;7.9284,2.6209,0;8.6327,2.5582,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;

Duplicates CHEMBL5187469_p7;CHEMBL5191368_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.sdf

Formula	C₃₀H₃₅ClN₃O
MW	489.08
InChIKey	BTPALPJOPINIFI-NOCLJGOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	6.2709
PSA	36.78
MR	153.992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.24667
PM7_Total_Energy_ev	-5272.2815
PM7_Electronic_Energy_ev	-51506.52838
PM7_Dipole_Debye	19.5565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.087
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	502.36
PM7_COSMO_Volue_cubic_ang	615.52
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	11.087
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-7.233
PM7_Electronigativity_ev	7.233
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	6.787271536066425
OPENEYE_Name	4-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{R})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]benzamide
SMILES	c1cc(ccc1c2ccc(cc2C)Cl)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@@H](CC2)NC(=O)c1ccc(cc1)c1ccc(cc1C)Cl)C
InChI	1/C30H34ClN3O/c1-20-4-13-29(34-16-14-33(3)15-17-34)28-19-25(10-12-27(20)28)32-30(35)23-7-5-22(6-8-23)26-11-9-24(31)18-21(26)2/h4-9,11,13,18,25H,10,12,14-17,19H2,1-3H3,(H,32,35)/p+1/fC30H35ClN3O/h32-33H/q+1
InChI_3D	1S/C30H34ClN3O/c1-20-4-13-29(34-16-14-33(3)15-17-34)28-19-25(10-12-27(20)28)32-30(35)23-7-5-22(6-8-23)26-11-9-24(31)18-21(26)2/h4-9,11,13,18,25H,10,12,14-17,19H2,1-3H3,(H,32,35)/p+1/t25-/m1/s1
AuxInfo	1/1/N:28,29,30,6,1,2,4,5,8,22,3,20,7,25,26,23,24,9,21,15,16,10,12,18,27,11,13,14,17,19,35,33,32,31,34/E:(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d6;d3;;s1d2;s3s10;s4d5;;s13;s6d13;s9d11;s7d14;s8d9;s12;s13;s14;s20;;;s23;s24;s21s22;s15;s16;;s17s23s24;s25s26s30;s19s27;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s32;/rC:5.1009,1.7228,0;6.7313,1.1293,0;6.04,4.3022,0;4.7571,.7783,0;6.3874,.1848,0;-.0005,-3.7611,0;-.0005,-2.7554,0;6.3838,5.2468,0;8.0142,4.6533,0;6.0863,1.8936,0;6.6849,3.538,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;7.6703,3.7087,0;.8674,-2.2476,0;7.3727,5.4271,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;8.3119,2.9417,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;7.7148,6.3668,0;4.7801,2.1064,0;7.2235,1.2168,0;5.5477,4.2147,0;4.2644,.693,0;6.7099,-.1973,0;-.4332,-4.0117,0;-.4342,-2.5067,0;6.0613,5.6289,0;8.5068,4.7386,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;8.6954,3.2625,0;7.9284,2.6209,0;8.6327,2.5582,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;
Duplicates	CHEMBL5187469_p7;CHEMBL5191368_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187469_p7.sdf