CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03288_p7 (3565)

Formula C₁₈H₂₅ClN₃O₃

MW 366.87

InChIKey VXABTOCIIZSEPD-KDHMMNDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.0802

PSA 89.79

MR 99.1242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.50791

PM7_Total_Energy_ev -4253.25259

PM7_Electronic_Energy_ev -33459.37619

PM7_Dipole_Debye 15.72217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.078

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 382.53

PM7_COSMO_Volue_cubic_ang 437.22

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 11.078

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -7.4995

PM7_Electronigativity_ev 7.4995

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 7.85839042196451

OPENEYE_Name (~{S})-[(1~{R})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]-1-hydroxy-ethyl]-cyclopentyl-(2-hydroxyethyl)ammonium

SMILES c1cc(cc2c1[nH]c(c2)C(=O)NCC([NH+](C3CCCC3)CCO)O)Cl

Canonical_SMILES OCC[N@@H+](C1CCCC1)[C@@H](CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)O

InChI 1/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/p+1/fC18H25ClN3O3/h20,22H/q+1

InChI_3D 1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/p+1/t17-/m1/s1

AuxInfo 1/1/N:10,11,12,13,2,1,15,17,3,4,16,5,7,14,6,8,18,9,25,20,19,21,23,24,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s10;s10;s11;s12s13;;;s15;s16;s6s8;s9s16;s14s15s18;d9;s17;s18;s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;9.1867,3.9272,0;8.4434,4.5986,0;8.78,3.0121,0;7.5737,4.0961,0;7.7856,3.1186,0;7.7858,.3686,0;5.7857,1.3685,0;7.7859,-.6314,0;6.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;7.7857,1.3686,0;4.7859,-.3636,0;7.7859,-1.6314,0;6.7857,2.3685,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;9.4809,4.3315,0;9.6197,3.6772,0;8.1496,5.0032,0;8.8153,4.9328,0;9.2555,2.8575,0;8.6755,2.5231,0;7.0986,3.9403,0;7.3696,4.5526,0;7.2885,3.0653,0;8.2858,.3686,0;7.2858,.3686,0;5.7858,.8685,0;5.7857,1.8685,0;7.2859,-.6314,0;8.2859,-.6314,0;6.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;7.3529,-1.8814,0;6.3527,2.6185,0;8.2857,1.3686,0;

Duplicates DB03288_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.sdf

Formula	C₁₈H₂₅ClN₃O₃
MW	366.87
InChIKey	VXABTOCIIZSEPD-KDHMMNDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.0802
PSA	89.79
MR	99.1242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.50791
PM7_Total_Energy_ev	-4253.25259
PM7_Electronic_Energy_ev	-33459.37619
PM7_Dipole_Debye	15.72217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.078
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	382.53
PM7_COSMO_Volue_cubic_ang	437.22
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	11.078
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-7.4995
PM7_Electronigativity_ev	7.4995
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	7.85839042196451
OPENEYE_Name	(~{S})-[(1~{R})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]-1-hydroxy-ethyl]-cyclopentyl-(2-hydroxyethyl)ammonium
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)NCC([NH+](C3CCCC3)CCO)O)Cl
Canonical_SMILES	OCC[N@@H+](C1CCCC1)[C@@H](CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)O
InChI	1/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/p+1/fC18H25ClN3O3/h20,22H/q+1
InChI_3D	1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/p+1/t17-/m1/s1
AuxInfo	1/1/N:10,11,12,13,2,1,15,17,3,4,16,5,7,14,6,8,18,9,25,20,19,21,23,24,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s10;s10;s11;s12s13;;;s15;s16;s6s8;s9s16;s14s15s18;d9;s17;s18;s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;9.1867,3.9272,0;8.4434,4.5986,0;8.78,3.0121,0;7.5737,4.0961,0;7.7856,3.1186,0;7.7858,.3686,0;5.7857,1.3685,0;7.7859,-.6314,0;6.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;7.7857,1.3686,0;4.7859,-.3636,0;7.7859,-1.6314,0;6.7857,2.3685,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;9.4809,4.3315,0;9.6197,3.6772,0;8.1496,5.0032,0;8.8153,4.9328,0;9.2555,2.8575,0;8.6755,2.5231,0;7.0986,3.9403,0;7.3696,4.5526,0;7.2885,3.0653,0;8.2858,.3686,0;7.2858,.3686,0;5.7858,.8685,0;5.7857,1.8685,0;7.2859,-.6314,0;8.2859,-.6314,0;6.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;7.3529,-1.8814,0;6.3527,2.6185,0;8.2857,1.3686,0;
Duplicates	DB03288_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03288_p7.sdf