CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101288_p7 (1373)

Formula C₃₂H₃₅N₄O₂

MW 507.65

InChIKey KSIYBSXQXIYYRN-OPFFQXQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 4.5682

PSA 92.9

MR 156.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.72173

PM7_Total_Energy_ev -5732.1766

PM7_Electronic_Energy_ev -57441.48578

PM7_Dipole_Debye 11.07722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.535

PM7_LUMO_Energy_ev -4.501

PM7_COSMO_Area_square_ang 529.69

PM7_COSMO_Volue_cubic_ang 639.7

PM7_Electron_Affinity_ev 4.501

PM7_Ionization_Energy_ev 11.535

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -8.018

PM7_Electronigativity_ev 8.018

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 9.139653682115439

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

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

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

InChI 1/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/p+1/fC32H35N4O2/h35H,33H2/q+1

InChI_3D 1S/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/p+1/t27-,28+/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,23,22,35,33,36,34,38,37/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s23;s27s32;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;s36;s36;/rC:;0,1.0089,0;.8707,-.4993,0;8.3314,-6.2503,0;7.46,-7.7506,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;1.7371,0,0;8.3259,-7.2504,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;9.1907,-7.7526,0;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;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;10.058,-7.2549,0;2.5927,-2.5053,0;5.4888,-6.4068,0;9.188,-8.7526,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.7655,-6.0021,0;7.4595,-8.2506,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;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;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;10.0593,-6.7549,0;10.4903,-7.506,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL101288_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.sdf

Formula	C₃₂H₃₅N₄O₂
MW	507.65
InChIKey	KSIYBSXQXIYYRN-OPFFQXQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	4.5682
PSA	92.9
MR	156.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.72173
PM7_Total_Energy_ev	-5732.1766
PM7_Electronic_Energy_ev	-57441.48578
PM7_Dipole_Debye	11.07722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.535
PM7_LUMO_Energy_ev	-4.501
PM7_COSMO_Area_square_ang	529.69
PM7_COSMO_Volue_cubic_ang	639.7
PM7_Electron_Affinity_ev	4.501
PM7_Ionization_Energy_ev	11.535
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-8.018
PM7_Electronigativity_ev	8.018
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	9.139653682115439
OPENEYE_Name	[(2~{R},4~{S})-2-[(4-carbamoylphenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)C(=O)N)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)C(=O)N)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/p+1/fC32H35N4O2/h35H,33H2/q+1
InChI_3D	1S/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/p+1/t27-,28+/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,23,22,35,33,36,34,38,37/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s23;s27s32;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;s36;s36;/rC:;0,1.0089,0;.8707,-.4993,0;8.3314,-6.2503,0;7.46,-7.7506,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;1.7371,0,0;8.3259,-7.2504,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;9.1907,-7.7526,0;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;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;10.058,-7.2549,0;2.5927,-2.5053,0;5.4888,-6.4068,0;9.188,-8.7526,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.7655,-6.0021,0;7.4595,-8.2506,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;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;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;10.0593,-6.7549,0;10.4903,-7.506,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL101288_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p7.sdf