CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193933_p0_t0 (2536492)

Formula C₂₈H₂₇N₃O₄

MW 469.54

InChIKey BOPAQEDQWISOEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 5

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 3.91

logP 3.8946

PSA 75.01

MR 142.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.16343

PM7_Total_Energy_ev -5540.2182

PM7_Electronic_Energy_ev -51861.9922

PM7_Dipole_Debye 7.32953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -2.102

PM7_COSMO_Area_square_ang 448.98

PM7_COSMO_Volue_cubic_ang 551.34

PM7_Electron_Affinity_ev 2.102

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -5.476

PM7_Electronigativity_ev 5.476

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 4.443772377000593

OPENEYE_Name 10-(5-morpholinopentyl)-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(n2CCCCCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCCN1CCOCC1

InChI 1/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2

InChI_3D 1S/C28H37N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2,4,8,10,20-21,23-24,34H,1,3,5-7,9,11-18H2

AuxInfo 1/0/N:24,1,2,3,4,26,25,5,6,7,8,28,27,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,31,29,30,33,34,32,35/E:(14,15)(16,17)/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s24;s25;s26;s15s17s27;d9s16;s20s21s28;s30;d18;d19;s22s23;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;s28;s28;/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;-6.1223,5.4838,0;-4.3874,5.4913,0;-6.1267,6.4889,0;-4.3917,6.4965,0;-5.2396,1.9901,0;-5.2352,.9901,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2483,3.99,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2527,4.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2614,7.0004,0;-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;-6.2904,5.0128,0;-6.6152,5.5679,0;-3.8952,5.5798,0;-4.2152,5.0219,0;-6.6186,6.399,0;-6.3016,6.9574,0;-4.2209,6.9664,0;-3.8991,6.4109,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7439,2.9879,0;-4.744,2.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7483,3.9879,0;-4.7483,3.9922,0;

Duplicates CHEMBL5193933_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.sdf

Formula	C₂₈H₂₇N₃O₄
MW	469.54
InChIKey	BOPAQEDQWISOEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	5
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	3.91
logP	3.8946
PSA	75.01
MR	142.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.16343
PM7_Total_Energy_ev	-5540.2182
PM7_Electronic_Energy_ev	-51861.9922
PM7_Dipole_Debye	7.32953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-2.102
PM7_COSMO_Area_square_ang	448.98
PM7_COSMO_Volue_cubic_ang	551.34
PM7_Electron_Affinity_ev	2.102
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-5.476
PM7_Electronigativity_ev	5.476
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	4.443772377000593
OPENEYE_Name	10-(5-morpholinopentyl)-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(n2CCCCCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCCN1CCOCC1
InChI	1/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2
InChI_3D	1S/C28H37N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2,4,8,10,20-21,23-24,34H,1,3,5-7,9,11-18H2
AuxInfo	1/0/N:24,1,2,3,4,26,25,5,6,7,8,28,27,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,31,29,30,33,34,32,35/E:(14,15)(16,17)/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s24;s25;s26;s15s17s27;d9s16;s20s21s28;s30;d18;d19;s22s23;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;s28;s28;/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;-6.1223,5.4838,0;-4.3874,5.4913,0;-6.1267,6.4889,0;-4.3917,6.4965,0;-5.2396,1.9901,0;-5.2352,.9901,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2483,3.99,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2527,4.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2614,7.0004,0;-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;-6.2904,5.0128,0;-6.6152,5.5679,0;-3.8952,5.5798,0;-4.2152,5.0219,0;-6.6186,6.399,0;-6.3016,6.9574,0;-4.2209,6.9664,0;-3.8991,6.4109,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7439,2.9879,0;-4.744,2.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7483,3.9879,0;-4.7483,3.9922,0;
Duplicates	CHEMBL5193933_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t0.sdf