CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16012_p7 (12729)

Formula C₃₄H₄₈NO₄

MW 534.76

InChIKey ZCENNVQCOZQSGH-ACLOJPDMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.4

logP 6.9893

PSA 60.95

MR 163.559

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.1011

PM7_Total_Energy_ev -6186.28536

PM7_Electronic_Energy_ev -66227.12983

PM7_Dipole_Debye 26.62736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.822

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 563.64

PM7_COSMO_Volue_cubic_ang 739.8

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 10.822

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -7.197

PM7_Electronigativity_ev 7.197

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 7.144387448275862

OPENEYE_Name dibutyl-[3-[4-(2-butyl-5-isopropoxycarbonyl-benzofuran-3-carbonyl)phenyl]propyl]ammonium

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)C(=O)OC(C)C)CCC[NH+](CCCC)CCCC

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCC[NH+](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/p+1/fC34H48NO4/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:2.8771,-3.6702,0;1.5878,-2.5092,0;0,1.0058,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;;2.6938,-.3125,0;1.22,-4.2139,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;-.8653,-.5013,0;6.0359,-1.4975,0;1.0139,-10.4204,0;-4.931,-5.0671,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;.049,-5.5144,0;5.0358,.5024,0;6.0359,-.4975,0;.2708,-9.7512,0;-4.1878,-5.7362,0;-.6202,-6.2575,0;6.0358,.5025,0;-.4723,-9.0821,0;-3.4447,-6.4054,0;-1.2893,-7.0006,0;-1.2154,-8.4129,0;-2.7016,-7.0746,0;-1.7292,-2.0025,0;-1.9585,-7.7437,0;4.2126,-2.1848,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;3.3663,-3.7735,0;1.434,-2.0334,0;-.4337,1.2545,0;2.3603,-4.8922,0;.4264,-3.1507,0;.868,2.0138,0;.8677,-.9978,0;6.5359,-1.4975,0;5.5359,-1.4976,0;6.0359,-1.9975,0;1.3485,-10.0488,0;.6794,-10.7919,0;1.3855,-10.755,0;-5.2655,-5.4386,0;-4.5964,-4.6955,0;-5.3025,-4.7325,0;-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;.4206,-5.849,0;-.3226,-5.1798,0;5.0358,1.0024,0;5.0358,.0024,0;5.5359,-.4976,0;6.5359,-.4975,0;-.0637,-10.1228,0;.6054,-9.3797,0;-3.8533,-5.3647,0;-4.5224,-6.1078,0;-.2486,-6.5921,0;-.9917,-5.9229,0;6.0358,1.0025,0;6.5358,.5025,0;-.8069,-9.4536,0;-.1377,-8.7105,0;-3.1101,-6.0338,0;-3.7793,-6.7769,0;-.9178,-7.3352,0;-1.6609,-6.666,0;-1.55,-8.7844,0;-.8808,-8.0413,0;-2.367,-6.703,0;-3.0362,-7.4461,0;-2.1618,-2.2531,0;-2.2931,-8.1153,0;

Duplicates DB16012_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.sdf

Formula	C₃₄H₄₈NO₄
MW	534.76
InChIKey	ZCENNVQCOZQSGH-ACLOJPDMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.4
logP	6.9893
PSA	60.95
MR	163.559
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.1011
PM7_Total_Energy_ev	-6186.28536
PM7_Electronic_Energy_ev	-66227.12983
PM7_Dipole_Debye	26.62736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.822
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	563.64
PM7_COSMO_Volue_cubic_ang	739.8
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	10.822
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-7.197
PM7_Electronigativity_ev	7.197
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	7.144387448275862
OPENEYE_Name	dibutyl-[3-[4-(2-butyl-5-isopropoxycarbonyl-benzofuran-3-carbonyl)phenyl]propyl]ammonium
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)C(=O)OC(C)C)CCC[NH+](CCCC)CCCC
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCC[NH+](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/p+1/fC34H48NO4/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:2.8771,-3.6702,0;1.5878,-2.5092,0;0,1.0058,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;;2.6938,-.3125,0;1.22,-4.2139,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;-.8653,-.5013,0;6.0359,-1.4975,0;1.0139,-10.4204,0;-4.931,-5.0671,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;.049,-5.5144,0;5.0358,.5024,0;6.0359,-.4975,0;.2708,-9.7512,0;-4.1878,-5.7362,0;-.6202,-6.2575,0;6.0358,.5025,0;-.4723,-9.0821,0;-3.4447,-6.4054,0;-1.2893,-7.0006,0;-1.2154,-8.4129,0;-2.7016,-7.0746,0;-1.7292,-2.0025,0;-1.9585,-7.7437,0;4.2126,-2.1848,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;3.3663,-3.7735,0;1.434,-2.0334,0;-.4337,1.2545,0;2.3603,-4.8922,0;.4264,-3.1507,0;.868,2.0138,0;.8677,-.9978,0;6.5359,-1.4975,0;5.5359,-1.4976,0;6.0359,-1.9975,0;1.3485,-10.0488,0;.6794,-10.7919,0;1.3855,-10.755,0;-5.2655,-5.4386,0;-4.5964,-4.6955,0;-5.3025,-4.7325,0;-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;.4206,-5.849,0;-.3226,-5.1798,0;5.0358,1.0024,0;5.0358,.0024,0;5.5359,-.4976,0;6.5359,-.4975,0;-.0637,-10.1228,0;.6054,-9.3797,0;-3.8533,-5.3647,0;-4.5224,-6.1078,0;-.2486,-6.5921,0;-.9917,-5.9229,0;6.0358,1.0025,0;6.5358,.5025,0;-.8069,-9.4536,0;-.1377,-8.7105,0;-3.1101,-6.0338,0;-3.7793,-6.7769,0;-.9178,-7.3352,0;-1.6609,-6.666,0;-1.55,-8.7844,0;-.8808,-8.0413,0;-2.367,-6.703,0;-3.0362,-7.4461,0;-2.1618,-2.2531,0;-2.2931,-8.1153,0;
Duplicates	DB16012_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16012_p7.sdf