CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00938_s0_p0 (1099)

Formula C₂₅H₃₇NO₄

MW 415.57

InChIKey GIIZNNXWQWCKIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.4983

PSA 81.95

MR 121.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.05996

PM7_Total_Energy_ev -4937.73741

PM7_Electronic_Energy_ev -38064.60192

PM7_Dipole_Debye 3.13435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 512.53

PM7_COSMO_Volue_cubic_ang 549.83

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.2446928712005247

OPENEYE_Name 2-(hydroxymethyl)-4-[(1~{S})-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

SMILES c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O

Canonical_SMILES OCc1cc(ccc1O)[C@@H](CNCCCCCCOCCCCc1ccccc1)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

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/t25-/m1/s1

AuxInfo 1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,15.0079,0;-4.3332,15.5105,0;-2.5952,16.5104,0;0,2.0104,0;-2.5981,15.5104,0;-3.4657,17.013,0;-4.3391,16.5156,0;0,3.0104,0;-3.4628,18.013,0;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;-.866,14.5104,0;0,6.0104,0;0,8.0104,0;-1.732,15.0104,0;0,14.0104,0;-5.2052,17.0156,0;-3.4598,19.013,0;-1.232,15.8764,0;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;-3.4619,14.5079,0;-4.7655,15.2592,0;-2.1618,16.7598,0;-.5,3.0104,0;.5,3.0104,0;-3.9627,18.0145,0;-2.9628,18.0115,0;-.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;-.616,14.9434,0;-1.116,14.0774,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-1.982,14.5774,0;.433,14.2604,0;-5.6382,16.7656,0;-3.8921,19.2643,0;-.732,15.8764,0;

Duplicates DB00938_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.sdf

Formula	C₂₅H₃₇NO₄
MW	415.57
InChIKey	GIIZNNXWQWCKIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.4983
PSA	81.95
MR	121.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.05996
PM7_Total_Energy_ev	-4937.73741
PM7_Electronic_Energy_ev	-38064.60192
PM7_Dipole_Debye	3.13435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	512.53
PM7_COSMO_Volue_cubic_ang	549.83
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.2446928712005247
OPENEYE_Name	2-(hydroxymethyl)-4-[(1~{S})-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILES	c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O
Canonical_SMILES	OCc1cc(ccc1O)[C@@H](CNCCCCCCOCCCCc1ccccc1)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
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/t25-/m1/s1
AuxInfo	1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,15.0079,0;-4.3332,15.5105,0;-2.5952,16.5104,0;0,2.0104,0;-2.5981,15.5104,0;-3.4657,17.013,0;-4.3391,16.5156,0;0,3.0104,0;-3.4628,18.013,0;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;-.866,14.5104,0;0,6.0104,0;0,8.0104,0;-1.732,15.0104,0;0,14.0104,0;-5.2052,17.0156,0;-3.4598,19.013,0;-1.232,15.8764,0;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;-3.4619,14.5079,0;-4.7655,15.2592,0;-2.1618,16.7598,0;-.5,3.0104,0;.5,3.0104,0;-3.9627,18.0145,0;-2.9628,18.0115,0;-.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;-.616,14.9434,0;-1.116,14.0774,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-1.982,14.5774,0;.433,14.2604,0;-5.6382,16.7656,0;-3.8921,19.2643,0;-.732,15.8764,0;
Duplicates	DB00938_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00938_s0_p0.sdf