CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12689_p7 (10472)

Formula C₃₂H₄₀ClN₃O₂

MW 534.14

InChIKey KJNNWYBAOPXVJY-DVFMSKFRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.88

logP 7.2354

PSA 43.62

MR 160.363

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.86239

PM7_Total_Energy_ev -5871.81026

PM7_Electronic_Energy_ev -55807.7646

PM7_Dipole_Debye 41.72737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.508

PM7_LUMO_Energy_ev -5.62

PM7_COSMO_Area_square_ang 588.52

PM7_COSMO_Volue_cubic_ang 679.3

PM7_Electron_Affinity_ev 5.62

PM7_Ionization_Energy_ev 12.508

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -9.064

PM7_Electronigativity_ev 9.064

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 11.927423925667828

OPENEYE_Name 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-3-ium-4-yl]phenoxy]propyl-diethyl-ammonium

SMILES c1cc(ccc1c2cn(c([nH+]2)CCCC)c3ccc(cc3)Oc4ccc(cc4)Cl)OCCC[NH+](CC)CC

Canonical_SMILES CCCCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCC[NH+](CC)CC

InChI 1/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3/p+2/fC32H40ClN3O2/h34-35H/q+2

InChI_3D 1S/C32H39ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24,34H,4-9,22-23H2,1-3H3/p+1

AuxInfo 1/1/N:22,23,24,26,29,30,27,28,25,1,2,11,12,3,4,5,6,9,10,7,8,31,32,13,14,19,15,18,17,16,20,21,38,33,35,34,37,36/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;s1d2;s3d4;s7d8;s9d10;s5d6;s11d12;d13s14;;;;;s21;s22;s25s26;;s23;s24;s28;s28;s20d21;s13s15s21;s29s30s31;s16s17;s18s32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-1.9986,.589,0;-1.4631,2.2392,0;2.5826,-.7034,0;1.1778,-1.7216,0;-2.9548,.8992,0;-2.4193,2.5495,0;3.1725,-1.5173,0;1.7677,-2.5355,0;5.1949,-2.8368,0;5.3743,-4.5625,0;6.1947,-2.7328,0;6.3741,-4.4585,0;;-1.2577,1.2606,0;1.5883,-.8097,0;2.7681,-2.4375,0;4.7897,-3.751,0;-3.1699,1.8811,0;6.7894,-3.5432,0;-.3065,.9519,0;1.3131,.9519,0;5.119,2.1829,0;-5.7538,-1.9737,0;-8.5784,-1.8268,0;2.2646,1.2597,0;4.1675,1.8752,0;3.216,1.5674,0;-5.6069,.8509,0;-6.4232,-1.2308,0;-7.8355,-1.1574,0;-6.3498,.1815,0;-4.864,1.5203,0;.5007,1.5426,0;1.0014,0,0;-7.0926,-.488,0;3.7951,-3.8544,0;-4.1211,2.1897,0;7.784,-3.4398,0;-1.8938,.1001,0;-1.0912,2.5734,0;2.7859,-.2466,0;.6804,-1.7726,0;-3.3252,.5634,0;-2.522,3.0388,0;3.6697,-1.4641,0;1.5625,-2.9914,0;4.9009,-2.4323,0;5.1697,-5.0187,0;6.3972,-2.2757,0;6.6663,-4.8642,0;-.2944,-.4041,0;4.9651,2.6587,0;5.2728,1.7072,0;5.5947,2.3368,0;-5.3824,-1.639,0;-6.1253,-2.3084,0;-5.4191,-2.3452,0;-8.9131,-1.4553,0;-8.2437,-2.1982,0;-8.9499,-2.1615,0;2.1107,1.7354,0;2.4184,.7839,0;4.3214,1.3994,0;4.0136,2.3509,0;3.0622,2.0431,0;3.3699,1.0917,0;-5.9416,1.2223,0;-5.2722,.4794,0;-6.7947,-1.5656,0;-6.0518,-.8961,0;-8.1702,-.7859,0;-7.5008,-1.5288,0;-6.015,-.19,0;-6.6845,.5529,0;-5.1987,1.8917,0;-4.5293,1.1489,0;.4999,2.0426,0;-7.4274,-.1165,0;

Duplicates DB12689_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.sdf

Formula	C₃₂H₄₀ClN₃O₂
MW	534.14
InChIKey	KJNNWYBAOPXVJY-DVFMSKFRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.88
logP	7.2354
PSA	43.62
MR	160.363
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.86239
PM7_Total_Energy_ev	-5871.81026
PM7_Electronic_Energy_ev	-55807.7646
PM7_Dipole_Debye	41.72737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.508
PM7_LUMO_Energy_ev	-5.62
PM7_COSMO_Area_square_ang	588.52
PM7_COSMO_Volue_cubic_ang	679.3
PM7_Electron_Affinity_ev	5.62
PM7_Ionization_Energy_ev	12.508
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-9.064
PM7_Electronigativity_ev	9.064
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	11.927423925667828
OPENEYE_Name	3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-3-ium-4-yl]phenoxy]propyl-diethyl-ammonium
SMILES	c1cc(ccc1c2cn(c([nH+]2)CCCC)c3ccc(cc3)Oc4ccc(cc4)Cl)OCCC[NH+](CC)CC
Canonical_SMILES	CCCCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCC[NH+](CC)CC
InChI	1/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3/p+2/fC32H40ClN3O2/h34-35H/q+2
InChI_3D	1S/C32H39ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24,34H,4-9,22-23H2,1-3H3/p+1
AuxInfo	1/1/N:22,23,24,26,29,30,27,28,25,1,2,11,12,3,4,5,6,9,10,7,8,31,32,13,14,19,15,18,17,16,20,21,38,33,35,34,37,36/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;s1d2;s3d4;s7d8;s9d10;s5d6;s11d12;d13s14;;;;;s21;s22;s25s26;;s23;s24;s28;s28;s20d21;s13s15s21;s29s30s31;s16s17;s18s32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-1.9986,.589,0;-1.4631,2.2392,0;2.5826,-.7034,0;1.1778,-1.7216,0;-2.9548,.8992,0;-2.4193,2.5495,0;3.1725,-1.5173,0;1.7677,-2.5355,0;5.1949,-2.8368,0;5.3743,-4.5625,0;6.1947,-2.7328,0;6.3741,-4.4585,0;;-1.2577,1.2606,0;1.5883,-.8097,0;2.7681,-2.4375,0;4.7897,-3.751,0;-3.1699,1.8811,0;6.7894,-3.5432,0;-.3065,.9519,0;1.3131,.9519,0;5.119,2.1829,0;-5.7538,-1.9737,0;-8.5784,-1.8268,0;2.2646,1.2597,0;4.1675,1.8752,0;3.216,1.5674,0;-5.6069,.8509,0;-6.4232,-1.2308,0;-7.8355,-1.1574,0;-6.3498,.1815,0;-4.864,1.5203,0;.5007,1.5426,0;1.0014,0,0;-7.0926,-.488,0;3.7951,-3.8544,0;-4.1211,2.1897,0;7.784,-3.4398,0;-1.8938,.1001,0;-1.0912,2.5734,0;2.7859,-.2466,0;.6804,-1.7726,0;-3.3252,.5634,0;-2.522,3.0388,0;3.6697,-1.4641,0;1.5625,-2.9914,0;4.9009,-2.4323,0;5.1697,-5.0187,0;6.3972,-2.2757,0;6.6663,-4.8642,0;-.2944,-.4041,0;4.9651,2.6587,0;5.2728,1.7072,0;5.5947,2.3368,0;-5.3824,-1.639,0;-6.1253,-2.3084,0;-5.4191,-2.3452,0;-8.9131,-1.4553,0;-8.2437,-2.1982,0;-8.9499,-2.1615,0;2.1107,1.7354,0;2.4184,.7839,0;4.3214,1.3994,0;4.0136,2.3509,0;3.0622,2.0431,0;3.3699,1.0917,0;-5.9416,1.2223,0;-5.2722,.4794,0;-6.7947,-1.5656,0;-6.0518,-.8961,0;-8.1702,-.7859,0;-7.5008,-1.5288,0;-6.015,-.19,0;-6.6845,.5529,0;-5.1987,1.8917,0;-4.5293,1.1489,0;.4999,2.0426,0;-7.4274,-.1165,0;
Duplicates	DB12689_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p7.sdf