CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191476_p0_t0 (2533807)

Formula C₂₅H₂₃N₃O₃

MW 413.48

InChIKey FYIRCWJIARCZET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 3.796

PSA 65.78

MR 125.368

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.99599

PM7_Total_Energy_ev -4822.61431

PM7_Electronic_Energy_ev -41701.77393

PM7_Dipole_Debye 5.6027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -2.111

PM7_COSMO_Area_square_ang 421.43

PM7_COSMO_Volue_cubic_ang 486.15

PM7_Electron_Affinity_ev 2.111

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 4.459609384251036

OPENEYE_Name 10-[4-(dimethylamino)butyl]-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(n2CCCCN(C)C)C(=O)c4c5ccccc5[n+](cc4C3=O)[O-]

Canonical_SMILES CN(CCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)C

InChI 1/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3

InChI_3D 1S/C25H33N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3,5,9,11,17-18,20-21,31H,4,6-8,10,12-15H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,23,22,5,6,7,8,25,24,9,10,11,12,15,16,14,13,17,18,19,28,26,27,30,31,29/E:(1,2)/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;;s22;s22;s23;s15s17s24;d9s16;s20s21s25;s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.1165,4.4863,0;-4.3845,4.4938,0;-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;-5.2483,3.99,0;.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;-6.3646,4.0522,0;-5.8684,4.9204,0;-6.5506,4.7344,0;-4.6364,4.9257,0;-4.1326,4.0619,0;-3.9526,4.7457,0;-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;

Duplicates CHEMBL5191476_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.sdf

Formula	C₂₅H₂₃N₃O₃
MW	413.48
InChIKey	FYIRCWJIARCZET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	3.796
PSA	65.78
MR	125.368
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.99599
PM7_Total_Energy_ev	-4822.61431
PM7_Electronic_Energy_ev	-41701.77393
PM7_Dipole_Debye	5.6027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-2.111
PM7_COSMO_Area_square_ang	421.43
PM7_COSMO_Volue_cubic_ang	486.15
PM7_Electron_Affinity_ev	2.111
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	4.459609384251036
OPENEYE_Name	10-[4-(dimethylamino)butyl]-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(n2CCCCN(C)C)C(=O)c4c5ccccc5[n+](cc4C3=O)[O-]
Canonical_SMILES	CN(CCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)C
InChI	1/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChI_3D	1S/C25H33N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3,5,9,11,17-18,20-21,31H,4,6-8,10,12-15H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,23,22,5,6,7,8,25,24,9,10,11,12,15,16,14,13,17,18,19,28,26,27,30,31,29/E:(1,2)/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;;s22;s22;s23;s15s17s24;d9s16;s20s21s25;s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.1165,4.4863,0;-4.3845,4.4938,0;-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;-5.2483,3.99,0;.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;-6.3646,4.0522,0;-5.8684,4.9204,0;-6.5506,4.7344,0;-4.6364,4.9257,0;-4.1326,4.0619,0;-3.9526,4.7457,0;-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;
Duplicates	CHEMBL5191476_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t0.sdf