CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198987_p0_t0 (2541940)

Formula C₂₇H₂₆N₄O₃

MW 454.53

InChIKey XMJLCNUZTCQLMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.9675

PSA 69.02

MR 143.594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.97447

PM7_Total_Energy_ev -5294.61632

PM7_Electronic_Energy_ev -49220.11533

PM7_Dipole_Debye 6.23101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -2.078

PM7_COSMO_Area_square_ang 445.25

PM7_COSMO_Volue_cubic_ang 536.87

PM7_Electron_Affinity_ev 2.078

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 6.711

PM7_Global_Hardness_ev 3.3555

PM7_Global_Softness_ev 0.29801817910892564

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.838875

PM7_Electrophilicity_ev 4.399183765459693

OPENEYE_Name 10-[3-(4-methylpiperazin-1-yl)propyl]-20-oxido-10-aza-20-azoniapentacyclo[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(n2CCCN4CCN(CC4)C)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES CN1CCN(CC1)CCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O

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

InChI_3D 1S/C27H36N4O3/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/h2,4,7,9,19-20,22-23,34H,3,5-6,8,10-17H2,1H3

AuxInfo 1/0/N:24,1,2,3,4,25,5,6,7,8,27,26,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,30,31,28,29,33,34,32/E:(13,14)(15,16)/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;;s25;s25;s15s17s26;d9s16;s20s21s24;s22s23s27;s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/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;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1179,4.4989,0;-4.3832,4.5064,0;-6.1136,3.4938,0;-4.3788,3.5013,0;-5.2571,6.0002,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2527,5.0002,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-6.2901,4.9683,0;-6.61,4.4103,0;-3.8903,4.4222,0;-4.2151,4.9773,0;-6.6062,3.5794,0;-6.2843,3.0238,0;-4.2039,3.0329,0;-3.8869,3.5913,0;-4.7571,6.0024,0;-5.7571,5.998,0;-5.2593,6.5002,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;

Duplicates CHEMBL5198987_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.sdf

Formula	C₂₇H₂₆N₄O₃
MW	454.53
InChIKey	XMJLCNUZTCQLMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.9675
PSA	69.02
MR	143.594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.97447
PM7_Total_Energy_ev	-5294.61632
PM7_Electronic_Energy_ev	-49220.11533
PM7_Dipole_Debye	6.23101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-2.078
PM7_COSMO_Area_square_ang	445.25
PM7_COSMO_Volue_cubic_ang	536.87
PM7_Electron_Affinity_ev	2.078
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	6.711
PM7_Global_Hardness_ev	3.3555
PM7_Global_Softness_ev	0.29801817910892564
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.838875
PM7_Electrophilicity_ev	4.399183765459693
OPENEYE_Name	10-[3-(4-methylpiperazin-1-yl)propyl]-20-oxido-10-aza-20-azoniapentacyclo[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(n2CCCN4CCN(CC4)C)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	CN1CCN(CC1)CCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
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
InChI_3D	1S/C27H36N4O3/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/h2,4,7,9,19-20,22-23,34H,3,5-6,8,10-17H2,1H3
AuxInfo	1/0/N:24,1,2,3,4,25,5,6,7,8,27,26,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,30,31,28,29,33,34,32/E:(13,14)(15,16)/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;;s25;s25;s15s17s26;d9s16;s20s21s24;s22s23s27;s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/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;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1179,4.4989,0;-4.3832,4.5064,0;-6.1136,3.4938,0;-4.3788,3.5013,0;-5.2571,6.0002,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2527,5.0002,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-6.2901,4.9683,0;-6.61,4.4103,0;-3.8903,4.4222,0;-4.2151,4.9773,0;-6.6062,3.5794,0;-6.2843,3.0238,0;-4.2039,3.0329,0;-3.8869,3.5913,0;-4.7571,6.0024,0;-5.7571,5.998,0;-5.2593,6.5002,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;
Duplicates	CHEMBL5198987_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198987_p0_t0.sdf