CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12704_p7 (10488)

Formula C₂₂H₃₁Cl₂N₂O₂

MW 426.41

InChIKey NYKCGQQJNVPOLU-JSQOKABVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.7125

PSA 33.98

MR 119.184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.72758

PM7_Total_Energy_ev -4611.93167

PM7_Electronic_Energy_ev -42289.74334

PM7_Dipole_Debye 15.82714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.619

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 418.79

PM7_COSMO_Volue_cubic_ang 515.58

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 11.619

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 6.843786638716733

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

SMILES c1cc(c(cc1CC(=O)N(C2CCC3(CCCO3)CC2[NH+]4CCCC4)C)Cl)Cl

Canonical_SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/p+1/fC22H31Cl2N2O2/h26H/q+1

InChI_3D 1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/p+1/t19-,20-,22-/m0/s1

AuxInfo 1/1/N:21,8,9,10,1,2,11,12,13,15,16,17,3,22,14,4,5,6,19,18,7,20,27,28,24,23,25,26/E:(2,3)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s4s7;s15s16s18;s7s19s21;d7;s17s20;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s23;/rC:4.4548,6.0849,0;5.4308,6.3029,0;4.8284,4.3904,0;4.1502,5.1324,0;6.109,5.561,0;5.8112,4.601,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;7.0849,5.7791,0;6.4859,3.8628,0;4.1175,6.4539,0;5.5811,6.7798,0;4.676,3.9142,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;

Duplicates DB12704_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.sdf

Formula	C₂₂H₃₁Cl₂N₂O₂
MW	426.41
InChIKey	NYKCGQQJNVPOLU-JSQOKABVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.7125
PSA	33.98
MR	119.184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.72758
PM7_Total_Energy_ev	-4611.93167
PM7_Electronic_Energy_ev	-42289.74334
PM7_Dipole_Debye	15.82714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.619
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	418.79
PM7_COSMO_Volue_cubic_ang	515.58
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	11.619
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	6.843786638716733
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C2CCC3(CCCO3)CC2[NH+]4CCCC4)C)Cl)Cl
Canonical_SMILES	O=C(N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/p+1/fC22H31Cl2N2O2/h26H/q+1
InChI_3D	1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/p+1/t19-,20-,22-/m0/s1
AuxInfo	1/1/N:21,8,9,10,1,2,11,12,13,15,16,17,3,22,14,4,5,6,19,18,7,20,27,28,24,23,25,26/E:(2,3)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s4s7;s15s16s18;s7s19s21;d7;s17s20;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s23;/rC:4.4548,6.0849,0;5.4308,6.3029,0;4.8284,4.3904,0;4.1502,5.1324,0;6.109,5.561,0;5.8112,4.601,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;7.0849,5.7791,0;6.4859,3.8628,0;4.1175,6.4539,0;5.5811,6.7798,0;4.676,3.9142,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;
Duplicates	DB12704_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p7.sdf