CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194862_p0_t0 (2537511)

Formula C₂₇H₂₆N₄O₃

MW 454.53

InChIKey UZVXLMUJWIPSQE-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 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.4063

PSA 77.81

MR 143.499

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.77516

PM7_Total_Energy_ev -5294.66996

PM7_Electronic_Energy_ev -49987.3855

PM7_Dipole_Debye 5.99105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -2.08

PM7_COSMO_Area_square_ang 436.56

PM7_COSMO_Volue_cubic_ang 543.47

PM7_Electron_Affinity_ev 2.08

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -5.443

PM7_Electronigativity_ev 5.443

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 4.404735206660719

OPENEYE_Name 20-oxido-10-(4-piperazin-1-ylbutyl)-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(n2CCCCN4CCNCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCN1CCNCC1

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

InChI_3D 1S/C27H36N4O3/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/h1,3,7,9,19-20,22-23,28,34H,2,4-6,8,10-17H2

AuxInfo 1/0/N:1,2,3,4,25,24,5,6,7,8,20,21,27,26,22,23,9,10,11,12,15,16,14,13,17,18,19,30,31,28,29,33,34,32/E:(11,12)(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;;s24;s24;s25;s15s17s26;d9s16;s20s21;s22s23s27;s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/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;-4.3875,5.5064,0;-6.1223,5.4989,0;-4.3831,4.5013,0;-6.1179,4.4938,0;-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;-5.2571,6.0002,0;-5.2483,3.99,0;.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;-4.2194,5.9773,0;-3.8947,5.4222,0;-6.6144,5.4103,0;-6.2945,5.9683,0;-3.8913,4.5912,0;-4.2083,4.0329,0;-6.2887,4.0238,0;-6.6105,4.5794,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.744,2.9922,0;-5.2593,6.5002,0;

Duplicates CHEMBL5194862_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.sdf

Formula	C₂₇H₂₆N₄O₃
MW	454.53
InChIKey	UZVXLMUJWIPSQE-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	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.4063
PSA	77.81
MR	143.499
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.77516
PM7_Total_Energy_ev	-5294.66996
PM7_Electronic_Energy_ev	-49987.3855
PM7_Dipole_Debye	5.99105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-2.08
PM7_COSMO_Area_square_ang	436.56
PM7_COSMO_Volue_cubic_ang	543.47
PM7_Electron_Affinity_ev	2.08
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-5.443
PM7_Electronigativity_ev	5.443
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	4.404735206660719
OPENEYE_Name	20-oxido-10-(4-piperazin-1-ylbutyl)-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(n2CCCCN4CCNCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCN1CCNCC1
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
InChI_3D	1S/C27H36N4O3/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/h1,3,7,9,19-20,22-23,28,34H,2,4-6,8,10-17H2
AuxInfo	1/0/N:1,2,3,4,25,24,5,6,7,8,20,21,27,26,22,23,9,10,11,12,15,16,14,13,17,18,19,30,31,28,29,33,34,32/E:(11,12)(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;;s24;s24;s25;s15s17s26;d9s16;s20s21;s22s23s27;s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/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;-4.3875,5.5064,0;-6.1223,5.4989,0;-4.3831,4.5013,0;-6.1179,4.4938,0;-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;-5.2571,6.0002,0;-5.2483,3.99,0;.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;-4.2194,5.9773,0;-3.8947,5.4222,0;-6.6144,5.4103,0;-6.2945,5.9683,0;-3.8913,4.5912,0;-4.2083,4.0329,0;-6.2887,4.0238,0;-6.6105,4.5794,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.744,2.9922,0;-5.2593,6.5002,0;
Duplicates	CHEMBL5194862_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194862_p0_t0.sdf