CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107373_p0_t1 (7870)

Formula C₂₇H₃₆BrN₄O₃

MW 544.51

InChIKey UZWDISBQLUFQNF-OKJMGLBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.53

logP 5.4235

PSA 71.8

MR 152.607

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.75437

PM7_Total_Energy_ev -5646.15871

PM7_Electronic_Energy_ev -55448.57294

PM7_Dipole_Debye 6.86779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.114

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 502.29

PM7_COSMO_Volue_cubic_ang 627.7

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 11.114

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 6.930167798380778

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

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4cccn(=O)c4C)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccn(=O)c1C

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/p+1/fC27H36BrN4O3/h31H/q+1

InChI_3D 1S/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/p+1/b29-25+

AuxInfo 1/1/N:26,24,25,27,7,8,1,2,3,4,16,17,14,15,9,20,21,18,19,11,5,22,6,10,12,13,23,35,28,30,31,29,32,33,34/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/CRV:32.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d10;s5;s10;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s11;s23;;s26;w12;d9s11;s13s18s19;s20s21s23;d13;d29;s27s28;s6;s1;s2;s3;s4;s7;s8;s9;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;s31;/rC:2.0519,-9.7833,0;3.6843,-9.1955,0;2.3925,-10.7291,0;4.0249,-10.1413,0;2.6996,-9.0213,0;3.3807,-10.9128,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3608,-8.0805,0;2.3818,-.3797,0;3.2456,-2.8939,0;1.5106,-2.8913,0;4.3599,-6.2501,0;2.6249,-6.2425,0;3.2471,-1.8887,0;1.5121,-1.8861,0;4.3643,-5.2449,0;2.6293,-5.2373,0;3.4902,-6.7438,0;2.3774,-3.3901,0;2.3856,2.3732,0;1.2519,-4.7301,0;-1.2373,-8.3133,0;-.253,-8.4903,0;1.3766,-7.9035,0;0,2.0104,0;2.3803,-1.3797,0;3.499,-4.7334,0;3.2485,.119,0;0,3.0104,0;.7312,-8.6673,0;3.7195,-11.8537,0;1.56,-9.6941,0;4.0065,-8.8131,0;2.0687,-11.1101,0;4.5173,-10.2283,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;4.5279,-6.721,0;4.8528,-6.1659,0;2.1328,-6.154,0;2.4528,-6.7119,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;4.8562,-5.3348,0;4.5392,-4.7765,0;2.4585,-4.7674,0;2.1367,-5.3229,0;3.8096,-7.1285,0;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;-1.3258,-8.8054,0;-1.1487,-7.8212,0;-1.7294,-8.2248,0;-.1645,-7.9982,0;-.3415,-8.9824,0;3.8229,-4.3524,0;

Duplicates CHEMBL107373_p0_t1;CHEMBL107373_p7_t0;CHEMBL107373_p7_t1;CHEMBL140283_p0_t1;CHEMBL140283_p7_t0;CHEMBL140283_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.sdf

Formula	C₂₇H₃₆BrN₄O₃
MW	544.51
InChIKey	UZWDISBQLUFQNF-OKJMGLBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.53
logP	5.4235
PSA	71.8
MR	152.607
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.75437
PM7_Total_Energy_ev	-5646.15871
PM7_Electronic_Energy_ev	-55448.57294
PM7_Dipole_Debye	6.86779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.114
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	502.29
PM7_COSMO_Volue_cubic_ang	627.7
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	11.114
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	6.930167798380778
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2-methyl-1-oxo-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4cccn(=O)c4C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccn(=O)c1C
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/p+1/fC27H36BrN4O3/h31H/q+1
InChI_3D	1S/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/p+1/b29-25+
AuxInfo	1/1/N:26,24,25,27,7,8,1,2,3,4,16,17,14,15,9,20,21,18,19,11,5,22,6,10,12,13,23,35,28,30,31,29,32,33,34/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/CRV:32.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d10;s5;s10;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s11;s23;;s26;w12;d9s11;s13s18s19;s20s21s23;d13;d29;s27s28;s6;s1;s2;s3;s4;s7;s8;s9;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;s31;/rC:2.0519,-9.7833,0;3.6843,-9.1955,0;2.3925,-10.7291,0;4.0249,-10.1413,0;2.6996,-9.0213,0;3.3807,-10.9128,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3608,-8.0805,0;2.3818,-.3797,0;3.2456,-2.8939,0;1.5106,-2.8913,0;4.3599,-6.2501,0;2.6249,-6.2425,0;3.2471,-1.8887,0;1.5121,-1.8861,0;4.3643,-5.2449,0;2.6293,-5.2373,0;3.4902,-6.7438,0;2.3774,-3.3901,0;2.3856,2.3732,0;1.2519,-4.7301,0;-1.2373,-8.3133,0;-.253,-8.4903,0;1.3766,-7.9035,0;0,2.0104,0;2.3803,-1.3797,0;3.499,-4.7334,0;3.2485,.119,0;0,3.0104,0;.7312,-8.6673,0;3.7195,-11.8537,0;1.56,-9.6941,0;4.0065,-8.8131,0;2.0687,-11.1101,0;4.5173,-10.2283,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;4.5279,-6.721,0;4.8528,-6.1659,0;2.1328,-6.154,0;2.4528,-6.7119,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;4.8562,-5.3348,0;4.5392,-4.7765,0;2.4585,-4.7674,0;2.1367,-5.3229,0;3.8096,-7.1285,0;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;-1.3258,-8.8054,0;-1.1487,-7.8212,0;-1.7294,-8.2248,0;-.1645,-7.9982,0;-.3415,-8.9824,0;3.8229,-4.3524,0;
Duplicates	CHEMBL107373_p0_t1;CHEMBL107373_p7_t0;CHEMBL107373_p7_t1;CHEMBL140283_p0_t1;CHEMBL140283_p7_t0;CHEMBL140283_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107373_p0_t1.sdf