CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16012_p0 (12728)

Formula C₃₄H₄₇NO₄

MW 533.75

InChIKey ZCENNVQCOZQSGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.4

logP 8.4064

PSA 59.75

MR 162.301

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.71191

PM7_Total_Energy_ev -6178.71544

PM7_Electronic_Energy_ev -66336.56377

PM7_Dipole_Debye 3.62202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 549.26

PM7_COSMO_Volue_cubic_ang 736.77

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.804689811320755

OPENEYE_Name isopropyl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]benzofuran-5-carboxylate

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)C(=O)OC(C)C)CCCN(CCCC)CCCC

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCCN(CCCC)CCCC)cc(cc2)C(=O)OC(C)C

InChI 1/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

InChI_3D 1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,24,25,26,28,29,30,27,22,23,4,5,1,2,3,6,32,33,31,7,34,12,9,10,8,13,14,11,15,16,35,36,37,39,38/E:(2,3)(4,5)(7,8)(10,11)(15,16)(17,18)(21,22)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s8;s4d5;s6d8;d11;s9s11;s10;;;;;;s12;s14;s17;s18;s19;s22;s23s24;s25;s26;s27;s29;s30;s20s21;s31s32s33;d15;d16;s13s14;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:4.5189,-3.1368,0;4.8797,-1.4398,0;0,1.0058,0;5.5021,-3.3459,0;5.8629,-1.6488,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2126,-2.1848,0;;2.6938,-.3125,0;6.1791,-2.6029,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;-.8653,-.5013,0;7.2858,.5025,0;12.7683,-.4623,0;11.3275,-7.239,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;7.1572,-2.8109,0;4.2858,.5024,0;6.2858,.5025,0;12.0991,-1.2054,0;11.0185,-6.288,0;8.1354,-3.0188,0;5.2858,.5024,0;11.43,-1.9485,0;10.7096,-5.3369,0;9.1135,-3.2268,0;10.7608,-2.6916,0;10.4006,-4.3858,0;-1.7292,-2.0025,0;10.0916,-3.4348,0;2.5653,-2.72,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;4.1837,-3.5079,0;4.7245,-.9644,0;-.4337,1.2545,0;5.6552,-3.8219,0;6.1964,-1.2763,0;.868,2.0138,0;.8677,-.9978,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;12.3967,-.1277,0;13.1399,-.7969,0;13.1029,-.0907,0;11.803,-7.0846,0;10.852,-7.3935,0;11.482,-7.7146,0;-1.7978,-.8866,0;-2.6631,-1.3878,0;-2.481,-.7045,0;-.7953,-2.6172,0;-1.6606,-3.1184,0;-.9773,-3.3005,0;7.2612,-2.3218,0;7.0532,-3.2999,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;12.4707,-1.54,0;11.7276,-.8708,0;10.543,-6.4425,0;11.4941,-6.1335,0;8.2393,-2.5298,0;8.0314,-3.5079,0;5.2858,1.0024,0;5.2858,.0024,0;11.8015,-2.2831,0;11.0584,-1.6139,0;10.234,-5.4914,0;11.1851,-5.1824,0;9.2175,-2.7377,0;9.0095,-3.7159,0;11.1324,-3.0262,0;10.3892,-2.3571,0;9.9251,-4.5403,0;10.8761,-4.2313,0;-2.1618,-2.2531,0;

Duplicates DB16012_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.sdf

Formula	C₃₄H₄₇NO₄
MW	533.75
InChIKey	ZCENNVQCOZQSGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.4
logP	8.4064
PSA	59.75
MR	162.301
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.71191
PM7_Total_Energy_ev	-6178.71544
PM7_Electronic_Energy_ev	-66336.56377
PM7_Dipole_Debye	3.62202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	549.26
PM7_COSMO_Volue_cubic_ang	736.77
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.804689811320755
OPENEYE_Name	isopropyl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]benzofuran-5-carboxylate
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)C(=O)OC(C)C)CCCN(CCCC)CCCC
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCCN(CCCC)CCCC)cc(cc2)C(=O)OC(C)C
InChI	1/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
InChI_3D	1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,24,25,26,28,29,30,27,22,23,4,5,1,2,3,6,32,33,31,7,34,12,9,10,8,13,14,11,15,16,35,36,37,39,38/E:(2,3)(4,5)(7,8)(10,11)(15,16)(17,18)(21,22)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s8;s4d5;s6d8;d11;s9s11;s10;;;;;;s12;s14;s17;s18;s19;s22;s23s24;s25;s26;s27;s29;s30;s20s21;s31s32s33;d15;d16;s13s14;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:4.5189,-3.1368,0;4.8797,-1.4398,0;0,1.0058,0;5.5021,-3.3459,0;5.8629,-1.6488,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2126,-2.1848,0;;2.6938,-.3125,0;6.1791,-2.6029,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;-.8653,-.5013,0;7.2858,.5025,0;12.7683,-.4623,0;11.3275,-7.239,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;7.1572,-2.8109,0;4.2858,.5024,0;6.2858,.5025,0;12.0991,-1.2054,0;11.0185,-6.288,0;8.1354,-3.0188,0;5.2858,.5024,0;11.43,-1.9485,0;10.7096,-5.3369,0;9.1135,-3.2268,0;10.7608,-2.6916,0;10.4006,-4.3858,0;-1.7292,-2.0025,0;10.0916,-3.4348,0;2.5653,-2.72,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;4.1837,-3.5079,0;4.7245,-.9644,0;-.4337,1.2545,0;5.6552,-3.8219,0;6.1964,-1.2763,0;.868,2.0138,0;.8677,-.9978,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;12.3967,-.1277,0;13.1399,-.7969,0;13.1029,-.0907,0;11.803,-7.0846,0;10.852,-7.3935,0;11.482,-7.7146,0;-1.7978,-.8866,0;-2.6631,-1.3878,0;-2.481,-.7045,0;-.7953,-2.6172,0;-1.6606,-3.1184,0;-.9773,-3.3005,0;7.2612,-2.3218,0;7.0532,-3.2999,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;12.4707,-1.54,0;11.7276,-.8708,0;10.543,-6.4425,0;11.4941,-6.1335,0;8.2393,-2.5298,0;8.0314,-3.5079,0;5.2858,1.0024,0;5.2858,.0024,0;11.8015,-2.2831,0;11.0584,-1.6139,0;10.234,-5.4914,0;11.1851,-5.1824,0;9.2175,-2.7377,0;9.0095,-3.7159,0;11.1324,-3.0262,0;10.3892,-2.3571,0;9.9251,-4.5403,0;10.8761,-4.2313,0;-2.1618,-2.2531,0;
Duplicates	DB16012_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p0.sdf