CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00938_s0_p7 (1100)

Formula C₂₅H₃₈NO₄

MW 416.58

InChIKey GIIZNNXWQWCKIB-IDPNSVSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.0812

PSA 86.53

MR 123.229

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.40887

PM7_Total_Energy_ev -4945.22217

PM7_Electronic_Energy_ev -38633.03499

PM7_Dipole_Debye 24.94887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.458

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 514.31

PM7_COSMO_Volue_cubic_ang 552.62

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 10.458

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -7.015

PM7_Electronigativity_ev 7.015

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 7.1464166424629685

OPENEYE_Name [(2~{S})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]-[6-(4-phenylbutoxy)hexyl]ammonium

SMILES c1ccc(cc1)CCCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O

Canonical_SMILES OCc1cc(ccc1O)[C@@H](C[NH2+]CCCCCCOCCCCc1ccccc1)O

InChI 1/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1/fC25H38NO4/h26H/q+1

InChI_3D 1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1/t25-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,15,18,20,19,4,5,13,6,7,21,24,23,8,22,14,9,10,11,12,25,26,28,27,29,30/E:(4,5)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s11;s13;;s16;s16;s15;s17;s18;;s19;s20;s10s22;s21s22;s12;s14;s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,17.5079,0;-.8675,18.5131,0;.8675,17.5079,0;0,2.0104,0;0,17.0104,0;.8675,18.5131,0;0,19.0208,0;0,3.0104,0;1.735,19.0105,0;0,4.0104,0;0,11.0104,0;0,10.0104,0;0,12.0104,0;0,5.0104,0;0,9.0104,0;0,13.0104,0;0,15.0104,0;0,6.0104,0;0,8.0104,0;0,16.0104,0;0,14.0104,0;0,20.0208,0;2.6025,19.508,0;1,16.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,17.2573,0;-1.3012,18.7618,0;1.3002,17.2573,0;-.5,3.0104,0;.5,3.0104,0;1.4863,19.4443,0;1.9837,18.5768,0;-.5,4.0104,0;.5,4.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,12.0104,0;.5,12.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,16.0104,0;-.5,14.0104,0;-.433,20.2708,0;2.604,20.008,0;1.25,15.5774,0;.5,14.0104,0;

Duplicates DB00938_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.sdf

Formula	C₂₅H₃₈NO₄
MW	416.58
InChIKey	GIIZNNXWQWCKIB-IDPNSVSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.0812
PSA	86.53
MR	123.229
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.40887
PM7_Total_Energy_ev	-4945.22217
PM7_Electronic_Energy_ev	-38633.03499
PM7_Dipole_Debye	24.94887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.458
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	514.31
PM7_COSMO_Volue_cubic_ang	552.62
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	10.458
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-7.015
PM7_Electronigativity_ev	7.015
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	7.1464166424629685
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]-[6-(4-phenylbutoxy)hexyl]ammonium
SMILES	c1ccc(cc1)CCCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O
Canonical_SMILES	OCc1cc(ccc1O)[C@@H](C[NH2+]CCCCCCOCCCCc1ccccc1)O
InChI	1/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1/fC25H38NO4/h26H/q+1
InChI_3D	1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1/t25-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,15,18,20,19,4,5,13,6,7,21,24,23,8,22,14,9,10,11,12,25,26,28,27,29,30/E:(4,5)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s11;s13;;s16;s16;s15;s17;s18;;s19;s20;s10s22;s21s22;s12;s14;s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,17.5079,0;-.8675,18.5131,0;.8675,17.5079,0;0,2.0104,0;0,17.0104,0;.8675,18.5131,0;0,19.0208,0;0,3.0104,0;1.735,19.0105,0;0,4.0104,0;0,11.0104,0;0,10.0104,0;0,12.0104,0;0,5.0104,0;0,9.0104,0;0,13.0104,0;0,15.0104,0;0,6.0104,0;0,8.0104,0;0,16.0104,0;0,14.0104,0;0,20.0208,0;2.6025,19.508,0;1,16.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,17.2573,0;-1.3012,18.7618,0;1.3002,17.2573,0;-.5,3.0104,0;.5,3.0104,0;1.4863,19.4443,0;1.9837,18.5768,0;-.5,4.0104,0;.5,4.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,12.0104,0;.5,12.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,16.0104,0;-.5,14.0104,0;-.433,20.2708,0;2.604,20.008,0;1.25,15.5774,0;.5,14.0104,0;
Duplicates	DB00938_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p7.sdf