CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06660_p7 (5989)

Formula C₃₁H₃₆Cl₂N₃O₂

MW 553.55

InChIKey PGKXDIMONUAMFR-FYWVGHSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.9097

PSA 53.85

MR 159.948

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.93057

PM7_Total_Energy_ev -5970.70978

PM7_Electronic_Energy_ev -64187.80303

PM7_Dipole_Debye 12.27557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev -3.534

PM7_COSMO_Area_square_ang 490.16

PM7_COSMO_Volue_cubic_ang 687.56

PM7_Electron_Affinity_ev 3.534

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -7.487

PM7_Electronigativity_ev 7.487

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 7.090206046040982

OPENEYE_Name ~{N}-[(2~{S})-4-(4-acetamido-4-phenyl-piperidin-1-ium-1-yl)-2-(3,4-dichlorophenyl)butyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C)CC(c2ccc(c(c2)Cl)Cl)CC[NH+]3CCC(CC3)(c4ccccc4)NC(=O)C

Canonical_SMILES CC(=O)N[C@@]1(CC[N@@H+](CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1

InChI 1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/p+1/fC31H36Cl2N3O2/h34,36H/q+1

InChI_3D 1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/p+1/t26-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,21,22,29,23,24,13,30,20,14,16,31,15,17,18,19,25,37,38,33,34,32,36,35/E:(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;;s21;s22;s15s21s22;s20;;;s28;;s16s28s30;s23s24s29;s20s25;s19s27s30;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s32;/rC:2.9297,8.2495,0;2.4144,-2.883,0;1.9903,8.5924,0;3.1081,7.2656,0;1.4298,-3.0585,0;2.76,-1.9446,0;1.2215,7.9448,0;2.3394,6.6179,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.6953,4.0896,0;-5.4629,3.4486,0;-3.5794,2.761,0;1.3922,6.9542,0;1.1236,-1.3417,0;-3.7545,3.7508,0;-5.2879,2.4588,0;-4.3452,2.1099,0;.0538,5.8267,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;-1.0621,7.1514,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.6513,5.5226,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-.8865,6.1669,0;.2294,4.8423,0;-2.4515,-.2296,0;-6.0555,1.8179,0;-4.1711,1.1252,0;3.3121,8.5717,0;2.7354,-3.2663,0;1.9032,9.0848,0;3.5786,7.0962,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.7519,8.1163,0;2.4286,6.1259,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.7824,4.582,0;-5.9326,3.6201,0;-3.109,2.5916,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;-.5699,7.2392,0;-1.5544,7.0636,0;-1.1499,7.6436,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3292,5.1402,0;-1.9735,5.905,0;-2.7382,5.2607,0;-.9521,-1.8113,0;.3221,2.3928,0;

Duplicates DB06660_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.sdf

Formula	C₃₁H₃₆Cl₂N₃O₂
MW	553.55
InChIKey	PGKXDIMONUAMFR-FYWVGHSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.9097
PSA	53.85
MR	159.948
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.93057
PM7_Total_Energy_ev	-5970.70978
PM7_Electronic_Energy_ev	-64187.80303
PM7_Dipole_Debye	12.27557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	-3.534
PM7_COSMO_Area_square_ang	490.16
PM7_COSMO_Volue_cubic_ang	687.56
PM7_Electron_Affinity_ev	3.534
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-7.487
PM7_Electronigativity_ev	7.487
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	7.090206046040982
OPENEYE_Name	~{N}-[(2~{S})-4-(4-acetamido-4-phenyl-piperidin-1-ium-1-yl)-2-(3,4-dichlorophenyl)butyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C)CC(c2ccc(c(c2)Cl)Cl)CC[NH+]3CCC(CC3)(c4ccccc4)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@]1(CC[N@@H+](CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
InChI	1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/p+1/fC31H36Cl2N3O2/h34,36H/q+1
InChI_3D	1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/p+1/t26-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,21,22,29,23,24,13,30,20,14,16,31,15,17,18,19,25,37,38,33,34,32,36,35/E:(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;;s21;s22;s15s21s22;s20;;;s28;;s16s28s30;s23s24s29;s20s25;s19s27s30;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s32;/rC:2.9297,8.2495,0;2.4144,-2.883,0;1.9903,8.5924,0;3.1081,7.2656,0;1.4298,-3.0585,0;2.76,-1.9446,0;1.2215,7.9448,0;2.3394,6.6179,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.6953,4.0896,0;-5.4629,3.4486,0;-3.5794,2.761,0;1.3922,6.9542,0;1.1236,-1.3417,0;-3.7545,3.7508,0;-5.2879,2.4588,0;-4.3452,2.1099,0;.0538,5.8267,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;-1.0621,7.1514,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.6513,5.5226,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-.8865,6.1669,0;.2294,4.8423,0;-2.4515,-.2296,0;-6.0555,1.8179,0;-4.1711,1.1252,0;3.3121,8.5717,0;2.7354,-3.2663,0;1.9032,9.0848,0;3.5786,7.0962,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.7519,8.1163,0;2.4286,6.1259,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.7824,4.582,0;-5.9326,3.6201,0;-3.109,2.5916,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;-.5699,7.2392,0;-1.5544,7.0636,0;-1.1499,7.6436,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3292,5.1402,0;-1.9735,5.905,0;-2.7382,5.2607,0;-.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	DB06660_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p7.sdf