CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107373_p0_t0 (7869)

Formula C₂₇H₃₅BrN₄O₃

MW 543.5

InChIKey UZWDISBQLUFQNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.26

logP 4.5862

PSA 68.61

MR 155.077

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.63971

PM7_Total_Energy_ev -5639.01704

PM7_Electronic_Energy_ev -54842.45666

PM7_Dipole_Debye 5.41469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 501.75

PM7_COSMO_Volue_cubic_ang 622.44

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.8222414184755173

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-methyl-1-oxido-pyridin-1-ium-3-yl)methanone

SMILES c1cc(c([n+](c1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC)c4ccc(cc4)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1CCCN(C1C)O

InChI 1/C27H35BrN4O3/c1-4-35-29-25(21-7-9-23(28)10-8-21)22-11-16-31(17-12-22)27(3)13-18-30(19-14-27)26(33)24-6-5-15-32(34)20(24)2/h5-10,15,22H,4,11-14,16-19H2,1-3H3

InChI_3D 1S/C27H41BrN4O3/c1-4-35-29-25(21-7-9-23(28)10-8-21)22-11-16-31(17-12-22)27(3)13-18-30(19-14-27)26(33)24-6-5-15-32(34)20(24)2/h7-10,20,22,24,34H,4-6,11-19H2,1-3H3/b29-25+

AuxInfo 1/0/N:26,24,25,27,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,11,8,22,10,9,12,13,23,35,28,30,31,29,33,32,34/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:32.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d9;s8;s9;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s11;s23;;s26;w12;d7s11;s13s20s21;s18s19s23;s29;d13;s27s28;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-.8675,.4975,0;;7.8335,-7.7013,0;6.2012,-8.2891,0;8.1741,-8.647,0;6.5418,-9.2349,0;-.8675,1.5027,0;6.8488,-7.5271,0;.8675,.4975,0;7.53,-9.4186,0;.8675,1.5027,0;6.51,-6.5863,0;2.3818,-.3797,0;3.8028,-6.4507,0;5.1346,-5.3387,0;3.2456,-2.8939,0;1.5106,-2.8913,0;3.1586,-5.6791,0;4.4903,-4.5671,0;3.2471,-1.8887,0;1.5121,-1.8861,0;4.7876,-6.2766,0;2.3774,-3.3901,0;2.3856,2.3732,0;1.2519,-4.7301,0;9.4303,-4.4717,0;8.7849,-5.2355,0;7.1553,-5.8224,0;0,2.0104,0;2.3803,-1.3797,0;3.499,-4.7334,0;0,3.0104,0;3.2485,.119,0;8.1395,-5.9994,0;7.8688,-10.3594,0;-1.3001,.2469,0;0,-.5,0;8.1557,-7.3189,0;5.7092,-8.1999,0;8.6665,-8.734,0;6.218,-9.6159,0;-1.3012,1.7514,0;3.9736,-6.9206,0;3.3694,-6.7001,0;5.4573,-4.9567,0;5.5665,-5.5906,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;2.837,-6.062,0;2.7252,-5.4298,0;4.3223,-4.0962,0;4.9244,-4.319,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;4.7868,-6.7766,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.869,-4.4085,0;1.6347,-5.0517,0;.9303,-5.113,0;9.8122,-4.7944,0;9.0484,-4.149,0;9.753,-4.0897,0;8.403,-4.9128,0;9.1669,-5.5582,0;

Duplicates CHEMBL107373_p0_t0;CHEMBL140283_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.sdf

Formula	C₂₇H₃₅BrN₄O₃
MW	543.5
InChIKey	UZWDISBQLUFQNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.26
logP	4.5862
PSA	68.61
MR	155.077
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.63971
PM7_Total_Energy_ev	-5639.01704
PM7_Electronic_Energy_ev	-54842.45666
PM7_Dipole_Debye	5.41469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	501.75
PM7_COSMO_Volue_cubic_ang	622.44
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.8222414184755173
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-methyl-1-oxido-pyridin-1-ium-3-yl)methanone
SMILES	c1cc(c([n+](c1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC)c4ccc(cc4)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1CCCN(C1C)O
InChI	1/C27H35BrN4O3/c1-4-35-29-25(21-7-9-23(28)10-8-21)22-11-16-31(17-12-22)27(3)13-18-30(19-14-27)26(33)24-6-5-15-32(34)20(24)2/h5-10,15,22H,4,11-14,16-19H2,1-3H3
InChI_3D	1S/C27H41BrN4O3/c1-4-35-29-25(21-7-9-23(28)10-8-21)22-11-16-31(17-12-22)27(3)13-18-30(19-14-27)26(33)24-6-5-15-32(34)20(24)2/h7-10,20,22,24,34H,4-6,11-19H2,1-3H3/b29-25+
AuxInfo	1/0/N:26,24,25,27,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,11,8,22,10,9,12,13,23,35,28,30,31,29,33,32,34/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:32.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d9;s8;s9;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s11;s23;;s26;w12;d7s11;s13s20s21;s18s19s23;s29;d13;s27s28;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-.8675,.4975,0;;7.8335,-7.7013,0;6.2012,-8.2891,0;8.1741,-8.647,0;6.5418,-9.2349,0;-.8675,1.5027,0;6.8488,-7.5271,0;.8675,.4975,0;7.53,-9.4186,0;.8675,1.5027,0;6.51,-6.5863,0;2.3818,-.3797,0;3.8028,-6.4507,0;5.1346,-5.3387,0;3.2456,-2.8939,0;1.5106,-2.8913,0;3.1586,-5.6791,0;4.4903,-4.5671,0;3.2471,-1.8887,0;1.5121,-1.8861,0;4.7876,-6.2766,0;2.3774,-3.3901,0;2.3856,2.3732,0;1.2519,-4.7301,0;9.4303,-4.4717,0;8.7849,-5.2355,0;7.1553,-5.8224,0;0,2.0104,0;2.3803,-1.3797,0;3.499,-4.7334,0;0,3.0104,0;3.2485,.119,0;8.1395,-5.9994,0;7.8688,-10.3594,0;-1.3001,.2469,0;0,-.5,0;8.1557,-7.3189,0;5.7092,-8.1999,0;8.6665,-8.734,0;6.218,-9.6159,0;-1.3012,1.7514,0;3.9736,-6.9206,0;3.3694,-6.7001,0;5.4573,-4.9567,0;5.5665,-5.5906,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;2.837,-6.062,0;2.7252,-5.4298,0;4.3223,-4.0962,0;4.9244,-4.319,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;4.7868,-6.7766,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.869,-4.4085,0;1.6347,-5.0517,0;.9303,-5.113,0;9.8122,-4.7944,0;9.0484,-4.149,0;9.753,-4.0897,0;8.403,-4.9128,0;9.1669,-5.5582,0;
Duplicates	CHEMBL107373_p0_t0;CHEMBL140283_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t0.sdf