CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198987_p0_t1 (2541941)

Formula C₂₇H₂₇N₄O₃

MW 455.54

InChIKey XMJLCNUZTCQLMX-CIYYJBRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 3.45

logP 3.7259

PSA 72.21

MR 141.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.57263

PM7_Total_Energy_ev -5301.58701

PM7_Electronic_Energy_ev -49280.4944

PM7_Dipole_Debye 22.11852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 451.92

PM7_COSMO_Volue_cubic_ang 536.14

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 6.72

PM7_Global_Hardness_ev 3.36

PM7_Global_Softness_ev 0.2976190476190476

PM7_Chemical_Potential_ev -7.406

PM7_Electronigativity_ev 7.406

PM7_Back_Donation_Energy_ev -0.84

PM7_Electrophilicity_ev 8.162029166666667

OPENEYE_Name 10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]-20-oxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCC[NH+]4CCN(CC4)C)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES CN1CC[NH+](CC1)CCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2

InChI 1/C27H26N4O3/c1-28-13-15-29(16-14-28)11-6-12-30-21-9-4-2-7-18(21)24-25(30)27(33)23-19-8-3-5-10-22(19)31(34)17-20(23)26(24)32/h2-5,7-10,17H,6,11-16H2,1H3/p+1/fC27H27N4O3/h29H/q+1

InChI_3D 1S/C27H26N4O3/c1-28-13-15-29(16-14-28)11-6-12-30-21-9-4-2-7-18(21)24-25(30)27(33)23-19-8-3-5-10-22(19)31(34)17-20(23)26(24)32/h2-5,7-10,17H,6,11-16H2,1H3/p+1

AuxInfo 1/1/N:24,1,2,3,4,25,5,6,7,8,27,26,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,30,31,28,29,32,33,34/E:(13,14)(15,16)/F:m/E:m/CRV:31.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;;s25;s25;s12s14s26;s13d15;s20s21s24;s22s23s27;d17;d18;d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-6.8877,4.3309,0;-5.5658,5.4544,0;-6.2368,3.565,0;-4.9149,4.6885,0;-7.1966,6.0338,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-6.549,5.2718,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-7.3218,4.579,0;-7.207,3.9462,0;-5.1346,5.7075,0;-5.7406,5.9228,0;-6.6687,3.3132,0;-6.0647,3.0956,0;-4.4794,4.4429,0;-4.5967,5.0741,0;-6.8156,6.3576,0;-7.5776,5.71,0;-7.5204,6.4148,0;-4.7352,.9923,0;-5.7352,.9879,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7396,1.9923,0;-5.7396,1.9879,0;-4.7541,3.6573,0;

Duplicates CHEMBL5198987_p0_t1;CHEMBL5198987_p7_t0;CHEMBL5198987_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.sdf

Formula	C₂₇H₂₇N₄O₃
MW	455.54
InChIKey	XMJLCNUZTCQLMX-CIYYJBRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	3.45
logP	3.7259
PSA	72.21
MR	141.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.57263
PM7_Total_Energy_ev	-5301.58701
PM7_Electronic_Energy_ev	-49280.4944
PM7_Dipole_Debye	22.11852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	451.92
PM7_COSMO_Volue_cubic_ang	536.14
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	6.72
PM7_Global_Hardness_ev	3.36
PM7_Global_Softness_ev	0.2976190476190476
PM7_Chemical_Potential_ev	-7.406
PM7_Electronigativity_ev	7.406
PM7_Back_Donation_Energy_ev	-0.84
PM7_Electrophilicity_ev	8.162029166666667
OPENEYE_Name	10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]-20-oxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCC[NH+]4CCN(CC4)C)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	CN1CC[NH+](CC1)CCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2
InChI	1/C27H26N4O3/c1-28-13-15-29(16-14-28)11-6-12-30-21-9-4-2-7-18(21)24-25(30)27(33)23-19-8-3-5-10-22(19)31(34)17-20(23)26(24)32/h2-5,7-10,17H,6,11-16H2,1H3/p+1/fC27H27N4O3/h29H/q+1
InChI_3D	1S/C27H26N4O3/c1-28-13-15-29(16-14-28)11-6-12-30-21-9-4-2-7-18(21)24-25(30)27(33)23-19-8-3-5-10-22(19)31(34)17-20(23)26(24)32/h2-5,7-10,17H,6,11-16H2,1H3/p+1
AuxInfo	1/1/N:24,1,2,3,4,25,5,6,7,8,27,26,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,30,31,28,29,32,33,34/E:(13,14)(15,16)/F:m/E:m/CRV:31.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;;s25;s25;s12s14s26;s13d15;s20s21s24;s22s23s27;d17;d18;d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-6.8877,4.3309,0;-5.5658,5.4544,0;-6.2368,3.565,0;-4.9149,4.6885,0;-7.1966,6.0338,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-6.549,5.2718,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-7.3218,4.579,0;-7.207,3.9462,0;-5.1346,5.7075,0;-5.7406,5.9228,0;-6.6687,3.3132,0;-6.0647,3.0956,0;-4.4794,4.4429,0;-4.5967,5.0741,0;-6.8156,6.3576,0;-7.5776,5.71,0;-7.5204,6.4148,0;-4.7352,.9923,0;-5.7352,.9879,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7396,1.9923,0;-5.7396,1.9879,0;-4.7541,3.6573,0;
Duplicates	CHEMBL5198987_p0_t1;CHEMBL5198987_p7_t0;CHEMBL5198987_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t1.sdf