CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12689_p0 (10471)

Formula C₃₂H₃₈ClN₃O₂

MW 532.12

InChIKey KJNNWYBAOPXVJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.55

logP 8.4383

PSA 39.52

MR 158.143

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.04056

PM7_Total_Energy_ev -5858.2853

PM7_Electronic_Energy_ev -54885.89861

PM7_Dipole_Debye 2.13203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 583.45

PM7_COSMO_Volue_cubic_ang 675.28

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 2.71212934051144

OPENEYE_Name 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-~{N},~{N}-diethyl-propan-1-amine

SMILES c1cc(ccc1c2cn(c(n2)CCCC)c3ccc(cc3)Oc4ccc(cc4)Cl)OCCCN(CC)CC

Canonical_SMILES CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCCN(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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.1258,-2.6731,0;-1.2765,-1.6514,0;-.0626,2.0869,0;1.6724,2.0895,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;-.0641,3.0921,0;1.6709,3.0947,0;-.9307,5.3459,0;-.0655,6.8498,0;-1.802,5.8472,0;-.9368,7.3511,0;;-.2824,-1.7601,0;.8057,1.5907,0;.8026,3.6011,0;-.0669,5.8498,0;-1.4662,-3.385,0;-1.8095,6.8523,0;.3065,-.9519,0;1.6196,0,0;3.4943,-2.5466,0;1.5558,-8.0613,0;-1.6107,-9.4661,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-1.244,-6.0214,0;.5614,-7.9554,0;-1.0218,-8.6578,0;-.8385,-6.9355,0;-1.6495,-5.1073,0;1.3079,-.9519,0;.8072,.5907,0;-.433,-7.8496,0;.7999,5.3511,0;-2.0551,-4.1933,0;-2.6762,7.351,0;.6231,-2.7253,0;-1.4786,-1.1941,0;-.4949,1.8356,0;2.1054,1.8396,0;-.262,-3.942,0;-2.3654,-2.4094,0;-.4983,3.3401,0;2.1042,3.3441,0;-.9292,4.8459,0;.3675,7.0998,0;-2.2339,5.5953,0;-.9361,7.8511,0;-.4756,.1543,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.6087,-7.5641,0;1.5029,-8.5585,0;2.053,-8.1142,0;-1.2066,-9.7605,0;-2.0148,-9.1716,0;-1.9051,-9.8702,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-1.7011,-6.2242,0;-.787,-5.8187,0;.5085,-8.4526,0;.6143,-7.4582,0;-1.4259,-8.3634,0;-.6177,-8.9523,0;-.3814,-6.7327,0;-1.2955,-7.1383,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;

Duplicates DB12689_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.sdf

Formula	C₃₂H₃₈ClN₃O₂
MW	532.12
InChIKey	KJNNWYBAOPXVJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.55
logP	8.4383
PSA	39.52
MR	158.143
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.04056
PM7_Total_Energy_ev	-5858.2853
PM7_Electronic_Energy_ev	-54885.89861
PM7_Dipole_Debye	2.13203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	583.45
PM7_COSMO_Volue_cubic_ang	675.28
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	2.71212934051144
OPENEYE_Name	3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-~{N},~{N}-diethyl-propan-1-amine
SMILES	c1cc(ccc1c2cn(c(n2)CCCC)c3ccc(cc3)Oc4ccc(cc4)Cl)OCCCN(CC)CC
Canonical_SMILES	CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCCN(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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.1258,-2.6731,0;-1.2765,-1.6514,0;-.0626,2.0869,0;1.6724,2.0895,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;-.0641,3.0921,0;1.6709,3.0947,0;-.9307,5.3459,0;-.0655,6.8498,0;-1.802,5.8472,0;-.9368,7.3511,0;;-.2824,-1.7601,0;.8057,1.5907,0;.8026,3.6011,0;-.0669,5.8498,0;-1.4662,-3.385,0;-1.8095,6.8523,0;.3065,-.9519,0;1.6196,0,0;3.4943,-2.5466,0;1.5558,-8.0613,0;-1.6107,-9.4661,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-1.244,-6.0214,0;.5614,-7.9554,0;-1.0218,-8.6578,0;-.8385,-6.9355,0;-1.6495,-5.1073,0;1.3079,-.9519,0;.8072,.5907,0;-.433,-7.8496,0;.7999,5.3511,0;-2.0551,-4.1933,0;-2.6762,7.351,0;.6231,-2.7253,0;-1.4786,-1.1941,0;-.4949,1.8356,0;2.1054,1.8396,0;-.262,-3.942,0;-2.3654,-2.4094,0;-.4983,3.3401,0;2.1042,3.3441,0;-.9292,4.8459,0;.3675,7.0998,0;-2.2339,5.5953,0;-.9361,7.8511,0;-.4756,.1543,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.6087,-7.5641,0;1.5029,-8.5585,0;2.053,-8.1142,0;-1.2066,-9.7605,0;-2.0148,-9.1716,0;-1.9051,-9.8702,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-1.7011,-6.2242,0;-.787,-5.8187,0;.5085,-8.4526,0;.6143,-7.4582,0;-1.4259,-8.3634,0;-.6177,-8.9523,0;-.3814,-6.7327,0;-1.2955,-7.1383,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;
Duplicates	DB12689_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12689_p0.sdf