CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109912_p7 (10691)

Formula C₂₂H₂₉ClN₃O₂

MW 402.94

InChIKey OJELFRWBMVFUDD-JJKPNGCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.6467

PSA 54.8

MR 119.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.56976

PM7_Total_Energy_ev -4503.77206

PM7_Electronic_Energy_ev -38475.93342

PM7_Dipole_Debye 15.70918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.444

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 429.04

PM7_COSMO_Volue_cubic_ang 499.04

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 10.444

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -7.095

PM7_Electronigativity_ev 7.095

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 7.5155307554493875

OPENEYE_Name ~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-methyl-piperidin-1-ium-4-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide

SMILES c1ccc(cc1)C[NH+]2CCC(C(C2)C)NC(=O)c3cc(c(cc3OC)NC)Cl

Canonical_SMILES COc1cc(NC)c(cc1C(=O)N[C@H]1CC[N@@H+](C[C@@H]1C)Cc1ccccc1)Cl

InChI 1/C22H28ClN3O2/c1-15-13-26(14-16-7-5-4-6-8-16)10-9-19(15)25-22(27)17-11-18(23)20(24-2)12-21(17)28-3/h4-8,11-12,15,19,24H,9-10,13-14H2,1-3H3,(H,25,27)/p+1/fC22H29ClN3O2/h25-26H/q+1

InChI_3D 1S/C22H28ClN3O2/c1-15-13-26(14-16-7-5-4-6-8-16)10-9-19(15)25-22(27)17-11-18(23)20(24-2)12-21(17)28-3/h4-8,11-12,15,19,24H,9-10,13-14H2,1-3H3,(H,25,27)/p+1/t15-,19-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,14,15,6,7,16,22,17,9,8,12,18,10,11,13,28,24,25,23,26,27/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;s14;;s16;s14s17;s17;;;s9;s15s16s22;s10s20;s13s18;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s23;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;4.3346,-5.186,0;-.2484,-5.0977,0;-1.1275,3.3488,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;4.4188,-5.6789,0;4.2504,-4.6932,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL109912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.sdf

Formula	C₂₂H₂₉ClN₃O₂
MW	402.94
InChIKey	OJELFRWBMVFUDD-JJKPNGCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.6467
PSA	54.8
MR	119.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.56976
PM7_Total_Energy_ev	-4503.77206
PM7_Electronic_Energy_ev	-38475.93342
PM7_Dipole_Debye	15.70918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.444
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	429.04
PM7_COSMO_Volue_cubic_ang	499.04
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	10.444
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-7.095
PM7_Electronigativity_ev	7.095
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	7.5155307554493875
OPENEYE_Name	~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-methyl-piperidin-1-ium-4-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES	c1ccc(cc1)C[NH+]2CCC(C(C2)C)NC(=O)c3cc(c(cc3OC)NC)Cl
Canonical_SMILES	COc1cc(NC)c(cc1C(=O)N[C@H]1CC[N@@H+](C[C@@H]1C)Cc1ccccc1)Cl
InChI	1/C22H28ClN3O2/c1-15-13-26(14-16-7-5-4-6-8-16)10-9-19(15)25-22(27)17-11-18(23)20(24-2)12-21(17)28-3/h4-8,11-12,15,19,24H,9-10,13-14H2,1-3H3,(H,25,27)/p+1/fC22H29ClN3O2/h25-26H/q+1
InChI_3D	1S/C22H28ClN3O2/c1-15-13-26(14-16-7-5-4-6-8-16)10-9-19(15)25-22(27)17-11-18(23)20(24-2)12-21(17)28-3/h4-8,11-12,15,19,24H,9-10,13-14H2,1-3H3,(H,25,27)/p+1/t15-,19-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,14,15,6,7,16,22,17,9,8,12,18,10,11,13,28,24,25,23,26,27/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;s14;;s16;s14s17;s17;;;s9;s15s16s22;s10s20;s13s18;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s23;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;4.3346,-5.186,0;-.2484,-5.0977,0;-1.1275,3.3488,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;4.4188,-5.6789,0;4.2504,-4.6932,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL109912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109912_p7.sdf