CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194862_p0_t1 (2537512)

Formula C₂₇H₂₇N₄O₃

MW 455.54

InChIKey UZVXLMUJWIPSQE-RTLQSDRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.1647

PSA 84.38

MR 141.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.21347

PM7_Total_Energy_ev -5301.60646

PM7_Electronic_Energy_ev -50396.08135

PM7_Dipole_Debye 27.40732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -3.824

PM7_COSMO_Area_square_ang 440.85

PM7_COSMO_Volue_cubic_ang 541.76

PM7_Electron_Affinity_ev 3.824

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -7.2785

PM7_Electronigativity_ev 7.2785

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 7.667761217252859

OPENEYE_Name 20-oxo-10-(4-piperazin-4-ium-1-ylbutyl)-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(n2CCCCN4CC[NH2+]CC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCCN2CC[NH2+]CC2)cccc1

InChI 1/C27H26N4O3/c32-26-20-17-31(34)22-10-4-2-8-19(22)23(20)27(33)25-24(26)18-7-1-3-9-21(18)30(25)14-6-5-13-29-15-11-28-12-16-29/h1-4,7-10,17,28H,5-6,11-16H2/p+1/fC27H27N4O3/h28H/q+1

InChI_3D 1S/C27H26N4O3/c32-26-20-17-31(34)22-10-4-2-8-19(22)23(20)27(33)25-24(26)18-7-1-3-9-21(18)30(25)14-6-5-13-29-15-11-28-12-16-29/h1-4,7-10,17,28H,5-6,11-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,25,24,5,6,7,8,22,23,27,26,20,21,15,9,10,19,12,13,16,11,14,17,18,31,30,28,29,32,33,34/E:(11,12)(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;;s24;s24;s25;s12s14s26;s13d15;s20s21s27;s22s23;d17;d18;d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;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;-6.1179,4.4839,0;-4.3831,4.4914,0;-6.1223,5.489,0;-4.3875,5.4965,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2483,3.9901,0;-5.2571,6.0002,0;-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;-6.286,4.013,0;-6.6107,4.5681,0;-3.891,4.5799,0;-4.2109,4.022,0;-6.6141,5.399,0;-6.2971,5.9574,0;-4.2167,5.9665,0;-3.8949,5.4109,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.5809,6.3812,0;-4.9366,6.384,0;

Duplicates CHEMBL5194862_p0_t1;CHEMBL5194862_p7_t0;CHEMBL5194862_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.sdf

Formula	C₂₇H₂₇N₄O₃
MW	455.54
InChIKey	UZVXLMUJWIPSQE-RTLQSDRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.1647
PSA	84.38
MR	141.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.21347
PM7_Total_Energy_ev	-5301.60646
PM7_Electronic_Energy_ev	-50396.08135
PM7_Dipole_Debye	27.40732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-3.824
PM7_COSMO_Area_square_ang	440.85
PM7_COSMO_Volue_cubic_ang	541.76
PM7_Electron_Affinity_ev	3.824
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-7.2785
PM7_Electronigativity_ev	7.2785
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	7.667761217252859
OPENEYE_Name	20-oxo-10-(4-piperazin-4-ium-1-ylbutyl)-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(n2CCCCN4CC[NH2+]CC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCCN2CC[NH2+]CC2)cccc1
InChI	1/C27H26N4O3/c32-26-20-17-31(34)22-10-4-2-8-19(22)23(20)27(33)25-24(26)18-7-1-3-9-21(18)30(25)14-6-5-13-29-15-11-28-12-16-29/h1-4,7-10,17,28H,5-6,11-16H2/p+1/fC27H27N4O3/h28H/q+1
InChI_3D	1S/C27H26N4O3/c32-26-20-17-31(34)22-10-4-2-8-19(22)23(20)27(33)25-24(26)18-7-1-3-9-21(18)30(25)14-6-5-13-29-15-11-28-12-16-29/h1-4,7-10,17,28H,5-6,11-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,25,24,5,6,7,8,22,23,27,26,20,21,15,9,10,19,12,13,16,11,14,17,18,31,30,28,29,32,33,34/E:(11,12)(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;;s24;s24;s25;s12s14s26;s13d15;s20s21s27;s22s23;d17;d18;d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;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;-6.1179,4.4839,0;-4.3831,4.4914,0;-6.1223,5.489,0;-4.3875,5.4965,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2483,3.9901,0;-5.2571,6.0002,0;-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;-6.286,4.013,0;-6.6107,4.5681,0;-3.891,4.5799,0;-4.2109,4.022,0;-6.6141,5.399,0;-6.2971,5.9574,0;-4.2167,5.9665,0;-3.8949,5.4109,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.5809,6.3812,0;-4.9366,6.384,0;
Duplicates	CHEMBL5194862_p0_t1;CHEMBL5194862_p7_t0;CHEMBL5194862_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t1.sdf