CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192953_p0 (2535402)

Formula C₂₇H₃₉N₆O₇PS

MW 622.68

InChIKey PHYDTCMVZYXYDG-AEZBTEMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 2.1885

PSA 193.9

MR 174.052

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.23339

PM7_Total_Energy_ev -7381.93827

PM7_Electronic_Energy_ev -74322.56908

PM7_Dipole_Debye 1.08833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 596.86

PM7_COSMO_Volue_cubic_ang 720.52

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 2.8613307330699005

OPENEYE_Name [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-phenyl-thiazole-4-carbonyl]amino]-3-oxo-propyl]phosphonic acid

SMILES c1ccc(cc1)c2nc(c(s2)N3CCN(CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)(O)O

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1nc(sc1N1CCN(CC1)C)c1ccccc1

InChI 1/C27H39N6O7PS/c1-3-4-18-40-27(36)33-16-14-31(15-17-33)25(35)21(19-41(37,38)39)28-23(34)22-26(32-12-10-30(2)11-13-32)42-24(29-22)20-8-6-5-7-9-20/h5-9,21H,3-4,10-19H2,1-2H3,(H,28,34)(H2,37,38,39)/f/h28,37-38H

InChI_3D 1S/C27H39N6O7PS/c1-3-4-18-40-27(36)33-16-14-31(15-17-33)25(35)21(19-41(37,38)39)28-23(34)22-26(32-12-10-30(2)11-13-32)42-24(29-22)20-8-6-5-7-9-20/h5-9,21H,3-4,10-19H2,1-2H3,(H,28,34)(H2,37,38,39)/t21-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,19,20,13,14,15,16,17,18,25,26,6,27,7,10,9,11,8,12,33,28,32,30,29,31,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38,39)/F:21,22,23,24,1,2,3,4,5,19,20,13,14,15,16,17,18,25,26,6,27,7,10,9,11,8,12,33,28,32,30,29,31,34,35,36,38,39,37,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;;;;;;;s15;s16;s13;s14;;;s21;s23;s24;;s11s26;s7d9;s8s13s14;s11s15s16;s12s17s18;s19s20s22;s10s27;d10;d11;d12;;;;s12s25;s26d37s38s39;s8s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s38;s39;/rC:3.1326,-5.4766,0;2.1382,-5.5823,0;3.5435,-4.5649,0;1.5487,-4.7681,0;2.9541,-3.7507,0;1.9537,-3.8481,0;.0566,-2.0829,0;.8674,-1.4976,0;1.3673,-3.0381,0;-.8939,-1.7723,0;-2.2781,-1.179,0;-4.9564,1.8058,0;;1.7348,0,0;-2.6327,.515,0;-3.9239,-.6436,0;-3.304,1.2631,0;-4.5952,.1045,0;0,1.0051,0;1.7348,1.0051,0;-7.3171,5.7335,0;.8674,2.5126,0;-6.6493,4.9892,0;-5.9814,4.2449,0;-5.3136,3.5006,0;-2.8994,-3.08,0;-2.5888,-2.1295,0;.3657,-3.0354,0;.8674,-.4976,0;-2.946,-.4347,0;-4.2885,1.0615,0;.8674,1.5126,0;-1.6382,-2.4402,0;-1.1002,-.7938,0;-1.2996,-.9727,0;-5.9349,1.5995,0;-2.2595,-4.3412,0;-4.1606,-3.7199,0;-3.5207,-4.9811,0;-4.6457,2.7563,0;-3.2101,-4.0306,0;1.6784,-2.0831,0;3.4258,-5.8816,0;1.9347,-6.0391,0;4.041,-4.5142,0;1.0515,-4.821,0;3.1596,-3.2949,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.1921,.2787,0;-2.3238,.9082,0;-4.3481,-.9083,0;-3.7365,-1.1072,0;-2.879,1.5265,0;-3.4887,1.7277,0;-5.0371,.3382,0;-4.9029,-.2896,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-7.6893,5.3995,0;-6.945,6.0674,0;-7.6511,6.1056,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-7.0214,4.6552,0;-6.2771,5.3231,0;-6.3536,3.9109,0;-5.6093,4.5788,0;-5.6857,3.1667,0;-4.9414,3.8345,0;-2.4241,-3.2354,0;-3.3747,-2.9247,0;-3.064,-1.9742,0;-1.5351,-2.9294,0;-4.5327,-4.0538,0;-3.1868,-5.3532,0;

Duplicates CHEMBL5192953_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.sdf

Formula	C₂₇H₃₉N₆O₇PS
MW	622.68
InChIKey	PHYDTCMVZYXYDG-AEZBTEMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	2.1885
PSA	193.9
MR	174.052
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.23339
PM7_Total_Energy_ev	-7381.93827
PM7_Electronic_Energy_ev	-74322.56908
PM7_Dipole_Debye	1.08833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	596.86
PM7_COSMO_Volue_cubic_ang	720.52
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	2.8613307330699005
OPENEYE_Name	[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-phenyl-thiazole-4-carbonyl]amino]-3-oxo-propyl]phosphonic acid
SMILES	c1ccc(cc1)c2nc(c(s2)N3CCN(CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)(O)O
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1nc(sc1N1CCN(CC1)C)c1ccccc1
InChI	1/C27H39N6O7PS/c1-3-4-18-40-27(36)33-16-14-31(15-17-33)25(35)21(19-41(37,38)39)28-23(34)22-26(32-12-10-30(2)11-13-32)42-24(29-22)20-8-6-5-7-9-20/h5-9,21H,3-4,10-19H2,1-2H3,(H,28,34)(H2,37,38,39)/f/h28,37-38H
InChI_3D	1S/C27H39N6O7PS/c1-3-4-18-40-27(36)33-16-14-31(15-17-33)25(35)21(19-41(37,38)39)28-23(34)22-26(32-12-10-30(2)11-13-32)42-24(29-22)20-8-6-5-7-9-20/h5-9,21H,3-4,10-19H2,1-2H3,(H,28,34)(H2,37,38,39)/t21-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,19,20,13,14,15,16,17,18,25,26,6,27,7,10,9,11,8,12,33,28,32,30,29,31,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38,39)/F:21,22,23,24,1,2,3,4,5,19,20,13,14,15,16,17,18,25,26,6,27,7,10,9,11,8,12,33,28,32,30,29,31,34,35,36,38,39,37,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;;;;;;;s15;s16;s13;s14;;;s21;s23;s24;;s11s26;s7d9;s8s13s14;s11s15s16;s12s17s18;s19s20s22;s10s27;d10;d11;d12;;;;s12s25;s26d37s38s39;s8s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s38;s39;/rC:3.1326,-5.4766,0;2.1382,-5.5823,0;3.5435,-4.5649,0;1.5487,-4.7681,0;2.9541,-3.7507,0;1.9537,-3.8481,0;.0566,-2.0829,0;.8674,-1.4976,0;1.3673,-3.0381,0;-.8939,-1.7723,0;-2.2781,-1.179,0;-4.9564,1.8058,0;;1.7348,0,0;-2.6327,.515,0;-3.9239,-.6436,0;-3.304,1.2631,0;-4.5952,.1045,0;0,1.0051,0;1.7348,1.0051,0;-7.3171,5.7335,0;.8674,2.5126,0;-6.6493,4.9892,0;-5.9814,4.2449,0;-5.3136,3.5006,0;-2.8994,-3.08,0;-2.5888,-2.1295,0;.3657,-3.0354,0;.8674,-.4976,0;-2.946,-.4347,0;-4.2885,1.0615,0;.8674,1.5126,0;-1.6382,-2.4402,0;-1.1002,-.7938,0;-1.2996,-.9727,0;-5.9349,1.5995,0;-2.2595,-4.3412,0;-4.1606,-3.7199,0;-3.5207,-4.9811,0;-4.6457,2.7563,0;-3.2101,-4.0306,0;1.6784,-2.0831,0;3.4258,-5.8816,0;1.9347,-6.0391,0;4.041,-4.5142,0;1.0515,-4.821,0;3.1596,-3.2949,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.1921,.2787,0;-2.3238,.9082,0;-4.3481,-.9083,0;-3.7365,-1.1072,0;-2.879,1.5265,0;-3.4887,1.7277,0;-5.0371,.3382,0;-4.9029,-.2896,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-7.6893,5.3995,0;-6.945,6.0674,0;-7.6511,6.1056,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-7.0214,4.6552,0;-6.2771,5.3231,0;-6.3536,3.9109,0;-5.6093,4.5788,0;-5.6857,3.1667,0;-4.9414,3.8345,0;-2.4241,-3.2354,0;-3.3747,-2.9247,0;-3.064,-1.9742,0;-1.5351,-2.9294,0;-4.5327,-4.0538,0;-3.1868,-5.3532,0;
Duplicates	CHEMBL5192953_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192953_p0.sdf