CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101420_p7 (1500)

Formula C₃₁H₄₀N₃O

MW 470.68

InChIKey CPKCVXZPCSJVIT-LJNGUSADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 5.4967

PSA 49.81

MR 150.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.9553

PM7_Total_Energy_ev -5195.86714

PM7_Electronic_Energy_ev -52920.91834

PM7_Dipole_Debye 10.02596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.454

PM7_LUMO_Energy_ev -4.523

PM7_COSMO_Area_square_ang 513.06

PM7_COSMO_Volue_cubic_ang 614.71

PM7_Electron_Affinity_ev 4.523

PM7_Ionization_Energy_ev 11.454

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -7.9885

PM7_Electronigativity_ev 7.9885

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 9.207348470639158

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

SMILES c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)CC4CCCCC4)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CC1CCCCC1)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/p+1/fC31H40N3O/h33H/q+1

InChI_3D 1S/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/p+1/t27-,28+/m0/s1

AuxInfo 1/1/N:28,29,17,18,19,1,2,20,21,3,4,5,22,9,24,8,6,7,31,23,30,13,14,25,12,11,26,27,10,15,16,32,34,33,35/E:(1,2)(4,5)(8,9)(17,18)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d6s7;d5s10;s6d8;d7s8;d4s10;s11;;s17;s17;s18;s19;;;s22;s20s21;s22s23;s23;s13;s14;s12;s25s27;d9s15;s16s24s27;s26s30;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.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;3.8936,-8.2145,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;8.5676,-5.8928,0;7.9275,-5.1245,0;8.2277,-6.8333,0;6.9375,-5.2984,0;7.2376,-7.0072,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;6.5875,-6.2406,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;2.5983,-1.5053,0;5.0743,-5.3617,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.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;9.0007,-6.1427,0;8.8896,-5.5103,0;8.3612,-4.8756,0;7.7572,-4.6543,0;8.2278,-7.3333,0;8.7202,-6.9195,0;6.9388,-4.7984,0;6.4455,-5.2093,0;6.8055,-7.2586,0;7.4093,-7.4768,0;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;6.2666,-6.6241,0;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;3.0983,-1.5081,0;2.0983,-1.5025,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL101420_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.sdf

Formula	C₃₁H₄₀N₃O
MW	470.68
InChIKey	CPKCVXZPCSJVIT-LJNGUSADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	5.4967
PSA	49.81
MR	150.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.9553
PM7_Total_Energy_ev	-5195.86714
PM7_Electronic_Energy_ev	-52920.91834
PM7_Dipole_Debye	10.02596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.454
PM7_LUMO_Energy_ev	-4.523
PM7_COSMO_Area_square_ang	513.06
PM7_COSMO_Volue_cubic_ang	614.71
PM7_Electron_Affinity_ev	4.523
PM7_Ionization_Energy_ev	11.454
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-7.9885
PM7_Electronigativity_ev	7.9885
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	9.207348470639158
OPENEYE_Name	[(2~{R},4~{S})-2-(cyclohexylmethyl)-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)CC4CCCCC4)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CC1CCCCC1)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/p+1/fC31H40N3O/h33H/q+1
InChI_3D	1S/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/p+1/t27-,28+/m0/s1
AuxInfo	1/1/N:28,29,17,18,19,1,2,20,21,3,4,5,22,9,24,8,6,7,31,23,30,13,14,25,12,11,26,27,10,15,16,32,34,33,35/E:(1,2)(4,5)(8,9)(17,18)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d6s7;d5s10;s6d8;d7s8;d4s10;s11;;s17;s17;s18;s19;;;s22;s20s21;s22s23;s23;s13;s14;s12;s25s27;d9s15;s16s24s27;s26s30;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.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;3.8936,-8.2145,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;8.5676,-5.8928,0;7.9275,-5.1245,0;8.2277,-6.8333,0;6.9375,-5.2984,0;7.2376,-7.0072,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;6.5875,-6.2406,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;2.5983,-1.5053,0;5.0743,-5.3617,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.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;9.0007,-6.1427,0;8.8896,-5.5103,0;8.3612,-4.8756,0;7.7572,-4.6543,0;8.2278,-7.3333,0;8.7202,-6.9195,0;6.9388,-4.7984,0;6.4455,-5.2093,0;6.8055,-7.2586,0;7.4093,-7.4768,0;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;6.2666,-6.6241,0;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;3.0983,-1.5081,0;2.0983,-1.5025,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL101420_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p7.sdf