CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02243_p0_t0 (2502)

Formula C₃₁H₄₂N₄O₅S

MW 582.76

InChIKey OFBHNKJTHNHXQT-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 5.3777

PSA 123.41

MR 171.068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.68505

PM7_Total_Energy_ev -6771.13678

PM7_Electronic_Energy_ev -73633.48772

PM7_Dipole_Debye 9.13858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 554.02

PM7_COSMO_Volue_cubic_ang 733.56

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.4714813585291115

OPENEYE_Name (1~{Z})-~{N}-[(1~{S},2~{Z})-2-[(1~{S})-1-[(~{E})-2-(benzenesulfonyl)vinyl]butyl]imino-1-benzyl-2-hydroxy-ethyl]-4-morpholino-piperidine-1-carboximidic acid

SMILES c1ccc(cc1)CC(C(=NC(C=CS(=O)(=O)c2ccccc2)CCC)O)N=C(N3CCC(CC3)N4CCOCC4)O

Canonical_SMILES CCC[C@H](/N=C(/[C@H](Cc1ccccc1)/N=C(/N1CC[C@H](CC1)N1CCOCC1)O)O)/C=C/S(=O)(=O)c1ccccc1

InChI 1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/f/h36-37H

InChI_3D 1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1

AuxInfo 1/1/N:26,28,1,2,3,4,5,6,29,7,8,9,10,17,18,13,19,20,21,22,23,24,14,27,11,30,25,12,31,15,16,32,33,35,34,39,40,36,37,38,41/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(38,39)/F:m/E:m/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s21;s22;s17s18;;s11;s26;s28;s13s29;s15s27;w15s30;w16s31;s16s19s20;s21s22s25;;;s23s24;s15;s16;s12s14d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s39;s40;/rC:-.134,8.2708,0;8.8764,4.5104,0;.7335,7.7733,0;-1.0015,7.7733,0;8.3789,3.6429,0;8.3789,5.3779,0;.7335,6.7681,0;-1.0015,6.7681,0;7.3737,3.6429,0;7.3737,5.3779,0;-.134,6.2604,0;6.866,4.5104,0;4.366,5.3764,0;4.866,4.5104,0;1.866,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;;3.366,8.3764,0;-.134,4.5104,0;3.366,7.3764,0;3.366,6.3764,0;3.366,5.3764,0;.866,4.5104,0;2.366,5.3764,0;.866,3.5104,0;0,2.0104,0;1.1236,-1.3417,0;5.866,3.5104,0;5.866,5.5104,0;2.4144,-2.883,0;2.366,3.6444,0;-.866,3.5104,0;5.866,4.5104,0;-.134,8.7708,0;9.3764,4.5104,0;1.1662,8.0239,0;-1.4341,8.0239,0;8.6296,3.2103,0;8.6296,5.8105,0;1.1673,6.5194,0;-1.4352,6.5194,0;7.125,3.2092,0;7.125,5.8116,0;4.616,5.8094,0;4.616,4.0774,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6964,0;2.5411,-.9161,0;.4558,-2.6625,0;.3456,-2.0288,0;3.0745,-1.5534,0;3.1872,-2.1855,0;1.592,-3.5214,0;.9896,-3.2994,0;-.321,-.3833,0;2.866,8.3764,0;3.866,8.3764,0;3.366,8.8764,0;-.134,4.0104,0;-.634,4.5104,0;3.866,7.3764,0;2.866,7.3764,0;3.866,6.3764,0;2.866,6.3764,0;3.366,4.8764,0;.866,5.0104,0;2.116,3.2114,0;-1.299,3.2604,0;

Duplicates DB02243_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.sdf

Formula	C₃₁H₄₂N₄O₅S
MW	582.76
InChIKey	OFBHNKJTHNHXQT-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	5.3777
PSA	123.41
MR	171.068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.68505
PM7_Total_Energy_ev	-6771.13678
PM7_Electronic_Energy_ev	-73633.48772
PM7_Dipole_Debye	9.13858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	554.02
PM7_COSMO_Volue_cubic_ang	733.56
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.4714813585291115
OPENEYE_Name	(1~{Z})-~{N}-[(1~{S},2~{Z})-2-[(1~{S})-1-[(~{E})-2-(benzenesulfonyl)vinyl]butyl]imino-1-benzyl-2-hydroxy-ethyl]-4-morpholino-piperidine-1-carboximidic acid
SMILES	c1ccc(cc1)CC(C(=NC(C=CS(=O)(=O)c2ccccc2)CCC)O)N=C(N3CCC(CC3)N4CCOCC4)O
Canonical_SMILES	CCC[C@H](/N=C(/[C@H](Cc1ccccc1)/N=C(/N1CC[C@H](CC1)N1CCOCC1)O)O)/C=C/S(=O)(=O)c1ccccc1
InChI	1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/f/h36-37H
InChI_3D	1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1
AuxInfo	1/1/N:26,28,1,2,3,4,5,6,29,7,8,9,10,17,18,13,19,20,21,22,23,24,14,27,11,30,25,12,31,15,16,32,33,35,34,39,40,36,37,38,41/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(38,39)/F:m/E:m/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s21;s22;s17s18;;s11;s26;s28;s13s29;s15s27;w15s30;w16s31;s16s19s20;s21s22s25;;;s23s24;s15;s16;s12s14d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s39;s40;/rC:-.134,8.2708,0;8.8764,4.5104,0;.7335,7.7733,0;-1.0015,7.7733,0;8.3789,3.6429,0;8.3789,5.3779,0;.7335,6.7681,0;-1.0015,6.7681,0;7.3737,3.6429,0;7.3737,5.3779,0;-.134,6.2604,0;6.866,4.5104,0;4.366,5.3764,0;4.866,4.5104,0;1.866,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;;3.366,8.3764,0;-.134,4.5104,0;3.366,7.3764,0;3.366,6.3764,0;3.366,5.3764,0;.866,4.5104,0;2.366,5.3764,0;.866,3.5104,0;0,2.0104,0;1.1236,-1.3417,0;5.866,3.5104,0;5.866,5.5104,0;2.4144,-2.883,0;2.366,3.6444,0;-.866,3.5104,0;5.866,4.5104,0;-.134,8.7708,0;9.3764,4.5104,0;1.1662,8.0239,0;-1.4341,8.0239,0;8.6296,3.2103,0;8.6296,5.8105,0;1.1673,6.5194,0;-1.4352,6.5194,0;7.125,3.2092,0;7.125,5.8116,0;4.616,5.8094,0;4.616,4.0774,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6964,0;2.5411,-.9161,0;.4558,-2.6625,0;.3456,-2.0288,0;3.0745,-1.5534,0;3.1872,-2.1855,0;1.592,-3.5214,0;.9896,-3.2994,0;-.321,-.3833,0;2.866,8.3764,0;3.866,8.3764,0;3.366,8.8764,0;-.134,4.0104,0;-.634,4.5104,0;3.866,7.3764,0;2.866,7.3764,0;3.866,6.3764,0;2.866,6.3764,0;3.366,4.8764,0;.866,5.0104,0;2.116,3.2114,0;-1.299,3.2604,0;
Duplicates	DB02243_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t0.sdf