CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193900_p0 (2536453)

Formula C₂₈H₃₃N₅O₃

MW 487.6

InChIKey ZDWBQZIZWCJTMO-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.7575

PSA 86.8

MR 147.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.2402

PM7_Total_Energy_ev -5701.11448

PM7_Electronic_Energy_ev -57846.1499

PM7_Dipole_Debye 7.18141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 454.19

PM7_COSMO_Volue_cubic_ang 614.35

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.529218892729293

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[2-(4-isopropylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C(C)C

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCN(CC1)C(C)C

InChI 1/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)

AuxInfo 1/1/N:24,25,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,26,27,28,14,15,17,13,16,18,19,29,33,32,31,30,34,35,36/E:(1,2)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;;s14;s15;s24s25;d11s12;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:11.0581,2.3577,0;11.0654,3.3577,0;-.8675,.4975,0;10.1913,1.859,0;;5.194,-.0087,0;6.0593,-1.5126,0;10.1971,3.8642,0;6.0653,.4926,0;6.9306,-1.0112,0;-.8675,1.5027,0;.8675,1.5027,0;9.323,2.3654,0;5.1954,-1.0088,0;.8675,.4975,0;9.3215,3.3706,0;6.938,-.0061,0;7.8062,1.4926,0;2.5966,-1.505,0;7.5908,3.3758,0;8.4648,4.8744,0;6.7226,3.8822,0;7.5966,5.3807,0;4.3457,6.2726,0;5.7133,6.6326,0;4.3287,-1.5075,0;1.7328,-.0038,0;5.2095,5.7688,0;0,2.0104,0;8.4576,3.8744,0;6.7212,4.8871,0;7.8047,.4926,0;3.4619,-2.0063,0;6.9409,1.9939,0;1.7299,-2.0038,0;2.5981,-.505,0;11.49,2.1058,0;11.4999,3.6052,0;-1.3001,.2469,0;10.1898,1.359,0;0,-.5,0;4.761,.2413,0;6.0579,-2.0126,0;10.2008,4.3641,0;6.0645,.9926,0;7.3625,-1.2631,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.9112,2.992,0;7.2681,2.9939,0;8.6383,5.3433,0;8.9567,4.7845,0;6.5504,3.4128,0;6.2302,3.9693,0;7.2784,5.7664,0;7.9204,5.7617,0;4.0938,5.8407,0;4.5976,6.7045,0;3.9138,6.5245,0;5.2814,6.8845,0;6.1452,6.3807,0;5.9652,7.0645,0;4.5781,-1.9409,0;4.0793,-1.0741,0;1.4822,-.4364,0;1.9834,.4289,0;4.9576,5.3369,0;8.2374,.242,0;3.4612,-2.5063,0;

Duplicates CHEMBL5193900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.sdf

Formula	C₂₈H₃₃N₅O₃
MW	487.6
InChIKey	ZDWBQZIZWCJTMO-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.7575
PSA	86.8
MR	147.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.2402
PM7_Total_Energy_ev	-5701.11448
PM7_Electronic_Energy_ev	-57846.1499
PM7_Dipole_Debye	7.18141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	454.19
PM7_COSMO_Volue_cubic_ang	614.35
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.529218892729293
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-isopropylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C(C)C
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCN(CC1)C(C)C
InChI	1/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)
AuxInfo	1/1/N:24,25,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,26,27,28,14,15,17,13,16,18,19,29,33,32,31,30,34,35,36/E:(1,2)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;;s14;s15;s24s25;d11s12;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:11.0581,2.3577,0;11.0654,3.3577,0;-.8675,.4975,0;10.1913,1.859,0;;5.194,-.0087,0;6.0593,-1.5126,0;10.1971,3.8642,0;6.0653,.4926,0;6.9306,-1.0112,0;-.8675,1.5027,0;.8675,1.5027,0;9.323,2.3654,0;5.1954,-1.0088,0;.8675,.4975,0;9.3215,3.3706,0;6.938,-.0061,0;7.8062,1.4926,0;2.5966,-1.505,0;7.5908,3.3758,0;8.4648,4.8744,0;6.7226,3.8822,0;7.5966,5.3807,0;4.3457,6.2726,0;5.7133,6.6326,0;4.3287,-1.5075,0;1.7328,-.0038,0;5.2095,5.7688,0;0,2.0104,0;8.4576,3.8744,0;6.7212,4.8871,0;7.8047,.4926,0;3.4619,-2.0063,0;6.9409,1.9939,0;1.7299,-2.0038,0;2.5981,-.505,0;11.49,2.1058,0;11.4999,3.6052,0;-1.3001,.2469,0;10.1898,1.359,0;0,-.5,0;4.761,.2413,0;6.0579,-2.0126,0;10.2008,4.3641,0;6.0645,.9926,0;7.3625,-1.2631,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.9112,2.992,0;7.2681,2.9939,0;8.6383,5.3433,0;8.9567,4.7845,0;6.5504,3.4128,0;6.2302,3.9693,0;7.2784,5.7664,0;7.9204,5.7617,0;4.0938,5.8407,0;4.5976,6.7045,0;3.9138,6.5245,0;5.2814,6.8845,0;6.1452,6.3807,0;5.9652,7.0645,0;4.5781,-1.9409,0;4.0793,-1.0741,0;1.4822,-.4364,0;1.9834,.4289,0;4.9576,5.3369,0;8.2374,.242,0;3.4612,-2.5063,0;
Duplicates	CHEMBL5193900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p0.sdf