CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09097_p7 (8753)

Formula C₂₀H₃₄N₃O₃S

MW 396.57

InChIKey GDFGTRDCCWFXTG-ZHMUGAJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.7599

PSA 82.46

MR 114.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.35523

PM7_Total_Energy_ev -4531.52094

PM7_Electronic_Energy_ev -42706.62363

PM7_Dipole_Debye 2.95236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.03

PM7_COSMO_Area_square_ang 391.28

PM7_COSMO_Volue_cubic_ang 488.38

PM7_Electron_Affinity_ev 3.03

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -7.331

PM7_Electronigativity_ev 7.331

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 6.247798302720297

OPENEYE_Name (1~{R},3~{S},4~{a}~{S},10~{a}~{R})-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-1,2,3,4,4~{a},5,10,10~{a}-octahydrobenzo[g]quinolin-1-ium

SMILES c1cc2c(c(c1)O)CC3CC(C[NH+](C3C2)CCC)NS(=O)(=O)N(CC)CC

Canonical_SMILES CCC[N@@H+]1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC

InChI 1/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/p+1/fC20H34N3O3S/h22H/q+1

InChI_3D 1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/p+1/t16-,17+,19-/m1/s1

AuxInfo 1/1/N:14,15,16,17,19,20,1,2,3,18,9,8,7,10,4,11,13,5,12,6,22,21,23,26,24,25,27/E:(2,3)(5,6)(25,26)/F:m/E:m/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s8s9;s7s11;s9s10;;;;s14;s17;s15;s16;s10s12s18;s13;s19s20;;;s6;s22s23d24d25;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s26;s21;/rC:;.8679,-.4978,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2154,1.0084,0;1.9301,-3.3726,0;9.0696,1.4643,0;8.4714,4.8763,0;2.5733,-2.6069,0;3.2165,-1.8412,0;8.4275,2.231,0;8.1285,3.937,0;4.3422,-.5013,0;5.8156,2.6523,0;7.7855,2.9976,0;6.6279,3.8099,0;6.9732,1.84,0;.8679,2.5134,0;6.8005,2.825,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;2.9245,-.8825,0;2.2823,-.8819,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;3.9072,.759,0;3.0411,.2503,0;5.7078,.9214,0;2.3129,-3.6942,0;1.5472,-3.051,0;1.6085,-3.7554,0;9.4529,1.7853,0;8.6862,1.1433,0;9.3906,1.0809,0;8.9411,4.7049,0;8.0017,5.0478,0;8.6429,5.346,0;2.1905,-2.2853,0;2.9561,-2.9285,0;2.8337,-1.5196,0;3.5994,-2.1628,0;8.8109,2.552,0;8.0442,1.9099,0;7.6588,4.1085,0;8.5981,3.7655,0;5.4945,3.0356,0;.4349,2.7634,0;4.663,-.8848,0;

Duplicates DB09097_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.sdf

Formula	C₂₀H₃₄N₃O₃S
MW	396.57
InChIKey	GDFGTRDCCWFXTG-ZHMUGAJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.7599
PSA	82.46
MR	114.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.35523
PM7_Total_Energy_ev	-4531.52094
PM7_Electronic_Energy_ev	-42706.62363
PM7_Dipole_Debye	2.95236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.03
PM7_COSMO_Area_square_ang	391.28
PM7_COSMO_Volue_cubic_ang	488.38
PM7_Electron_Affinity_ev	3.03
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-7.331
PM7_Electronigativity_ev	7.331
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	6.247798302720297
OPENEYE_Name	(1~{R},3~{S},4~{a}~{S},10~{a}~{R})-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-1,2,3,4,4~{a},5,10,10~{a}-octahydrobenzo[g]quinolin-1-ium
SMILES	c1cc2c(c(c1)O)CC3CC(C[NH+](C3C2)CCC)NS(=O)(=O)N(CC)CC
Canonical_SMILES	CCC[N@@H+]1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC
InChI	1/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/p+1/fC20H34N3O3S/h22H/q+1
InChI_3D	1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/p+1/t16-,17+,19-/m1/s1
AuxInfo	1/1/N:14,15,16,17,19,20,1,2,3,18,9,8,7,10,4,11,13,5,12,6,22,21,23,26,24,25,27/E:(2,3)(5,6)(25,26)/F:m/E:m/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s8s9;s7s11;s9s10;;;;s14;s17;s15;s16;s10s12s18;s13;s19s20;;;s6;s22s23d24d25;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s26;s21;/rC:;.8679,-.4978,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2154,1.0084,0;1.9301,-3.3726,0;9.0696,1.4643,0;8.4714,4.8763,0;2.5733,-2.6069,0;3.2165,-1.8412,0;8.4275,2.231,0;8.1285,3.937,0;4.3422,-.5013,0;5.8156,2.6523,0;7.7855,2.9976,0;6.6279,3.8099,0;6.9732,1.84,0;.8679,2.5134,0;6.8005,2.825,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;2.9245,-.8825,0;2.2823,-.8819,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;3.9072,.759,0;3.0411,.2503,0;5.7078,.9214,0;2.3129,-3.6942,0;1.5472,-3.051,0;1.6085,-3.7554,0;9.4529,1.7853,0;8.6862,1.1433,0;9.3906,1.0809,0;8.9411,4.7049,0;8.0017,5.0478,0;8.6429,5.346,0;2.1905,-2.2853,0;2.9561,-2.9285,0;2.8337,-1.5196,0;3.5994,-2.1628,0;8.8109,2.552,0;8.0442,1.9099,0;7.6588,4.1085,0;8.5981,3.7655,0;5.4945,3.0356,0;.4349,2.7634,0;4.663,-.8848,0;
Duplicates	DB09097_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09097_p7.sdf