CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103851_p0_t1 (3967)

Formula C₃₁H₃₃N₄O₃

MW 509.63

InChIKey LOVQLZWXVWBLPD-JYYVJBRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.83

logP 5.2004

PSA 95.63

MR 157.264

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.04854

PM7_Total_Energy_ev -5874.12497

PM7_Electronic_Energy_ev -57439.01385

PM7_Dipole_Debye 14.03372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.658

PM7_LUMO_Energy_ev -4.657

PM7_COSMO_Area_square_ang 523.96

PM7_COSMO_Volue_cubic_ang 631.18

PM7_Electron_Affinity_ev 4.657

PM7_Ionization_Energy_ev 11.658

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -8.1575

PM7_Electronigativity_ev 8.1575

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 9.505043029567204

OPENEYE_Name [(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]-4-piperidyl]-(4-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)N(=O)=O)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)N(=O)=O)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3/p+1/fC31H33N4O3/h33H/q+1

InChI_3D 1S/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3/p+1/t26-,28+/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,26,21,27,14,20,22,32,35,33,34,36,37,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/F:m/E:m/CRV:35.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s21;s26s31;d22;d34;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s35;s35;/rC:;0,1.0089,0;.8707,-.4993,0;6.9532,-3.8539,0;5.4529,-2.9825,0;.8707,1.5185,0;7.4581,-2.9847,0;5.9578,-2.1133,0;3.4805,-.0073,0;3.6474,-8.2577,0;5.273,-8.8642,0;3.9351,-9.9688,0;3.4848,1.0014,0;1.7371,0,0;4.6331,-8.0891,0;5.9532,-3.8484,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;6.9629,-2.11,0;4.9812,-7.1516,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;2.3087,-9.358,0;5.5639,-10.5792,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;7.4652,-1.2453,0;2.5927,-2.5053,0;5.9672,-6.9844,0;8.4652,-1.2479,0;6.9675,-.3779,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.2015,-4.288,0;4.9529,-2.9819,0;.8707,2.0185,0;7.9581,-2.9875,0;5.7077,-1.6804,0;3.9121,-.2597,0;3.329,-7.8721,0;5.7659,-8.7799,0;3.7589,-10.4368,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;2.3909,-9.8512,0;2.2265,-8.8648,0;1.8155,-9.4401,0;5.1783,-10.8975,0;5.9495,-10.2609,0;5.8822,-10.9648,0;4.8231,-5.794,0;5.5066,-5.6128,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL103851_p0_t1;CHEMBL103851_p7_t0;CHEMBL103851_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.sdf

Formula	C₃₁H₃₃N₄O₃
MW	509.63
InChIKey	LOVQLZWXVWBLPD-JYYVJBRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.83
logP	5.2004
PSA	95.63
MR	157.264
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.04854
PM7_Total_Energy_ev	-5874.12497
PM7_Electronic_Energy_ev	-57439.01385
PM7_Dipole_Debye	14.03372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.658
PM7_LUMO_Energy_ev	-4.657
PM7_COSMO_Area_square_ang	523.96
PM7_COSMO_Volue_cubic_ang	631.18
PM7_Electron_Affinity_ev	4.657
PM7_Ionization_Energy_ev	11.658
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-8.1575
PM7_Electronigativity_ev	8.1575
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	9.505043029567204
OPENEYE_Name	[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)N(=O)=O)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)N(=O)=O)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3/p+1/fC31H33N4O3/h33H/q+1
InChI_3D	1S/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3/p+1/t26-,28+/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,26,21,27,14,20,22,32,35,33,34,36,37,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/F:m/E:m/CRV:35.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s21;s26s31;d22;d34;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s35;s35;/rC:;0,1.0089,0;.8707,-.4993,0;6.9532,-3.8539,0;5.4529,-2.9825,0;.8707,1.5185,0;7.4581,-2.9847,0;5.9578,-2.1133,0;3.4805,-.0073,0;3.6474,-8.2577,0;5.273,-8.8642,0;3.9351,-9.9688,0;3.4848,1.0014,0;1.7371,0,0;4.6331,-8.0891,0;5.9532,-3.8484,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;6.9629,-2.11,0;4.9812,-7.1516,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;2.3087,-9.358,0;5.5639,-10.5792,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;7.4652,-1.2453,0;2.5927,-2.5053,0;5.9672,-6.9844,0;8.4652,-1.2479,0;6.9675,-.3779,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.2015,-4.288,0;4.9529,-2.9819,0;.8707,2.0185,0;7.9581,-2.9875,0;5.7077,-1.6804,0;3.9121,-.2597,0;3.329,-7.8721,0;5.7659,-8.7799,0;3.7589,-10.4368,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;2.3909,-9.8512,0;2.2265,-8.8648,0;1.8155,-9.4401,0;5.1783,-10.8975,0;5.9495,-10.2609,0;5.8822,-10.9648,0;4.8231,-5.794,0;5.5066,-5.6128,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL103851_p0_t1;CHEMBL103851_p7_t0;CHEMBL103851_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t1.sdf