CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190473_p0 (2532703)

Formula C₂₃H₂₉N₃O₄S

MW 443.56

InChIKey BULQAEPDJHOLIO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.5387

PSA 87.33

MR 128.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.50633

PM7_Total_Energy_ev -5132.86005

PM7_Electronic_Energy_ev -44518.75117

PM7_Dipole_Debye 6.83422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 450.51

PM7_COSMO_Volue_cubic_ang 525.48

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.4660253099173555

OPENEYE_Name [4-[[(2~{R})-8-(4-methylpiperazin-1-yl)tetralin-2-yl]carbamoyl]phenyl] methanesulfonate

SMILES c1cc2c(c(c1)N3CCN(CC3)C)CC(CC2)NC(=O)c4ccc(cc4)OS(=O)(=O)C

Canonical_SMILES CN1CCN(CC1)c1cccc2c1C[C@@H](CC2)NC(=O)c1ccc(cc1)OS(=O)(=O)C

InChI 1/C23H29N3O4S/c1-25-12-14-26(15-13-25)22-5-3-4-17-6-9-19(16-21(17)22)24-23(27)18-7-10-20(11-8-18)30-31(2,28)29/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H29N3O4S/c1-25-12-14-26(15-13-25)22-5-3-4-17-6-9-19(16-21(17)22)24-23(27)18-7-10-20(11-8-18)30-31(2,28)29/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,24,27)/t19-/m1/s1

AuxInfo 1/1/N:22,23,1,4,5,14,2,3,16,6,7,19,20,17,18,15,9,8,21,12,10,11,13,26,25,24,27,28,29,30,31/E:(7,8)(10,11)(12,13)(14,15)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d9;d5s10;s6d7;s8;s9;s10;s14;;;s17;s18;s15s16;;;s11s17s18;s19s20s22;s13s21;d13;;;s12;s23d28d29s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s26;/rC:1.7353,-3.7611,0;-3.0188,.7687,0;-4.6491,.1752,0;.8674,-4.2589,0;1.7353,-2.7554,0;-3.3627,1.7133,0;-4.993,1.1197,0;-3.6638,.0045,0;-.0018,-3.7611,0;-.0005,-2.7554,0;.8674,-2.2476,0;-4.3515,1.8936,0;-3.3217,-.9352,0;-.8685,-4.26,0;-.8659,-2.2487,0;-1.7395,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7382,-2.7532,0;.8674,2.5126,0;-3.6647,5.0702,0;.8674,-.4976,0;.8674,1.5126,0;-2.3369,-1.1088,0;-3.9644,-1.7013,0;-5.0735,4.9468,0;-3.5413,3.6614,0;-4.9501,3.538,0;-4.3074,4.3041,0;2.168,-4.0117,0;-2.5265,.6812,0;-4.9699,-.2083,0;.8676,-4.7589,0;2.169,-2.5067,0;-3.0402,2.0954,0;-5.4856,1.2051,0;-1.1897,-4.6432,0;-.5472,-4.6431,0;-.543,-1.8669,0;-1.1867,-1.8652,0;-2.2319,-3.6719,0;-1.9102,-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;-2.2307,-2.8397,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-4.0477,5.3915,0;-3.2816,4.7488,0;-3.3433,5.4532,0;-2.0155,-.7257,0;

Duplicates CHEMBL5190473_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.sdf

Formula	C₂₃H₂₉N₃O₄S
MW	443.56
InChIKey	BULQAEPDJHOLIO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.5387
PSA	87.33
MR	128.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.50633
PM7_Total_Energy_ev	-5132.86005
PM7_Electronic_Energy_ev	-44518.75117
PM7_Dipole_Debye	6.83422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	450.51
PM7_COSMO_Volue_cubic_ang	525.48
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.4660253099173555
OPENEYE_Name	[4-[[(2~{R})-8-(4-methylpiperazin-1-yl)tetralin-2-yl]carbamoyl]phenyl] methanesulfonate
SMILES	c1cc2c(c(c1)N3CCN(CC3)C)CC(CC2)NC(=O)c4ccc(cc4)OS(=O)(=O)C
Canonical_SMILES	CN1CCN(CC1)c1cccc2c1C[C@@H](CC2)NC(=O)c1ccc(cc1)OS(=O)(=O)C
InChI	1/C23H29N3O4S/c1-25-12-14-26(15-13-25)22-5-3-4-17-6-9-19(16-21(17)22)24-23(27)18-7-10-20(11-8-18)30-31(2,28)29/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H29N3O4S/c1-25-12-14-26(15-13-25)22-5-3-4-17-6-9-19(16-21(17)22)24-23(27)18-7-10-20(11-8-18)30-31(2,28)29/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,24,27)/t19-/m1/s1
AuxInfo	1/1/N:22,23,1,4,5,14,2,3,16,6,7,19,20,17,18,15,9,8,21,12,10,11,13,26,25,24,27,28,29,30,31/E:(7,8)(10,11)(12,13)(14,15)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d9;d5s10;s6d7;s8;s9;s10;s14;;;s17;s18;s15s16;;;s11s17s18;s19s20s22;s13s21;d13;;;s12;s23d28d29s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s26;/rC:1.7353,-3.7611,0;-3.0188,.7687,0;-4.6491,.1752,0;.8674,-4.2589,0;1.7353,-2.7554,0;-3.3627,1.7133,0;-4.993,1.1197,0;-3.6638,.0045,0;-.0018,-3.7611,0;-.0005,-2.7554,0;.8674,-2.2476,0;-4.3515,1.8936,0;-3.3217,-.9352,0;-.8685,-4.26,0;-.8659,-2.2487,0;-1.7395,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7382,-2.7532,0;.8674,2.5126,0;-3.6647,5.0702,0;.8674,-.4976,0;.8674,1.5126,0;-2.3369,-1.1088,0;-3.9644,-1.7013,0;-5.0735,4.9468,0;-3.5413,3.6614,0;-4.9501,3.538,0;-4.3074,4.3041,0;2.168,-4.0117,0;-2.5265,.6812,0;-4.9699,-.2083,0;.8676,-4.7589,0;2.169,-2.5067,0;-3.0402,2.0954,0;-5.4856,1.2051,0;-1.1897,-4.6432,0;-.5472,-4.6431,0;-.543,-1.8669,0;-1.1867,-1.8652,0;-2.2319,-3.6719,0;-1.9102,-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;-2.2307,-2.8397,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-4.0477,5.3915,0;-3.2816,4.7488,0;-3.3433,5.4532,0;-2.0155,-.7257,0;
Duplicates	CHEMBL5190473_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190473_p0.sdf