CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12196_p7 (9940)

Formula C₂₄H₃₁N₂O₃S

MW 427.58

InChIKey ZBVPUFSKFGYNLC-FPMIBZFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.1033

PSA 79.22

MR 124.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.70883

PM7_Total_Energy_ev -4794.36821

PM7_Electronic_Energy_ev -42882.64292

PM7_Dipole_Debye 12.23201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -3.436

PM7_COSMO_Area_square_ang 431.22

PM7_COSMO_Volue_cubic_ang 526.01

PM7_Electron_Affinity_ev 3.436

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -7.4415

PM7_Electronigativity_ev 7.4415

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 6.912485613531394

OPENEYE_Name ~{N}-[3-[(1~{S},5~{R})-6-ethyl-3-[(2-hydroxyindan-2-yl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)CC(C2)(C[NH+]3CC4C(C3)C4(c5cccc(c5)NS(=O)(=O)C)CC)O

Canonical_SMILES CC[C@]1(c2cccc(c2)NS(=O)(=O)C)[C@H]2[C@@H]1C[N@H+](C2)CC1(O)Cc2c(C1)cccc2

InChI 1/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/p+1/fC24H31N2O3S/h26H/q+1

InChI_3D 1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/p+1/t21-,22+,24+

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,13,14,15,16,24,10,11,9,12,17,18,20,19,26,25,29,27,28,30/E:(4,5)(7,8)(12,13)(14,15)(17,18)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;d7s8;s10;s11;;;s15;s16s17;s9s17s18;s13s14;;;s19s21;s20;s15s16s24;s12;;;s20;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;s25;/rC:-5.8867,-1.8383,0;-5.8868,-2.8441,0;5.1612,1.9313,0;-5.0187,-1.3304,0;-5.0188,-3.342,0;4.5151,1.1681,0;4.8189,2.8764,0;3.1876,2.2855,0;3.53,1.3404,0;-4.1507,-1.8384,0;-4.1508,-2.8455,0;3.8303,3.0583,0;-3.1929,-1.5274,0;-3.193,-3.1568,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;-2.6009,-2.342,0;4.1725,-2.1069,0;4.5222,6.2338,0;3.5297,-1.3408,0;-1.3005,-1.171,0;;3.2343,4.7037,0;3.1132,6.1127,0;4.6433,4.8248,0;-1.3004,-3.513,0;3.8783,5.4687,0;-6.3204,-1.5895,0;-6.3194,-3.0947,0;5.6534,1.843,0;-5.0187,-.8304,0;-5.0191,-3.842,0;4.6853,.698,0;5.142,3.258,0;2.6951,2.3716,0;-3.3962,-1.0706,0;-2.7599,-1.2774,0;-2.76,-3.4069,0;-3.3964,-3.6136,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;4.5555,-1.7855,0;3.7894,-2.4283,0;4.4938,-2.49,0;4.9048,5.9118,0;4.1397,6.5558,0;4.8442,6.6163,0;3.9128,-1.0194,0;3.1467,-1.6621,0;-1.635,-.7995,0;-.9659,-1.5426,0;2.742,4.7913,0;-1.4044,-4.0021,0;-.3716,.3346,0;

Duplicates DB12196_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.sdf

Formula	C₂₄H₃₁N₂O₃S
MW	427.58
InChIKey	ZBVPUFSKFGYNLC-FPMIBZFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.1033
PSA	79.22
MR	124.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.70883
PM7_Total_Energy_ev	-4794.36821
PM7_Electronic_Energy_ev	-42882.64292
PM7_Dipole_Debye	12.23201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-3.436
PM7_COSMO_Area_square_ang	431.22
PM7_COSMO_Volue_cubic_ang	526.01
PM7_Electron_Affinity_ev	3.436
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-7.4415
PM7_Electronigativity_ev	7.4415
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	6.912485613531394
OPENEYE_Name	~{N}-[3-[(1~{S},5~{R})-6-ethyl-3-[(2-hydroxyindan-2-yl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)CC(C2)(C[NH+]3CC4C(C3)C4(c5cccc(c5)NS(=O)(=O)C)CC)O
Canonical_SMILES	CC[C@]1(c2cccc(c2)NS(=O)(=O)C)[C@H]2[C@@H]1C[N@H+](C2)CC1(O)Cc2c(C1)cccc2
InChI	1/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/p+1/fC24H31N2O3S/h26H/q+1
InChI_3D	1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/p+1/t21-,22+,24+
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,13,14,15,16,24,10,11,9,12,17,18,20,19,26,25,29,27,28,30/E:(4,5)(7,8)(12,13)(14,15)(17,18)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;d7s8;s10;s11;;;s15;s16s17;s9s17s18;s13s14;;;s19s21;s20;s15s16s24;s12;;;s20;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;s25;/rC:-5.8867,-1.8383,0;-5.8868,-2.8441,0;5.1612,1.9313,0;-5.0187,-1.3304,0;-5.0188,-3.342,0;4.5151,1.1681,0;4.8189,2.8764,0;3.1876,2.2855,0;3.53,1.3404,0;-4.1507,-1.8384,0;-4.1508,-2.8455,0;3.8303,3.0583,0;-3.1929,-1.5274,0;-3.193,-3.1568,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;-2.6009,-2.342,0;4.1725,-2.1069,0;4.5222,6.2338,0;3.5297,-1.3408,0;-1.3005,-1.171,0;;3.2343,4.7037,0;3.1132,6.1127,0;4.6433,4.8248,0;-1.3004,-3.513,0;3.8783,5.4687,0;-6.3204,-1.5895,0;-6.3194,-3.0947,0;5.6534,1.843,0;-5.0187,-.8304,0;-5.0191,-3.842,0;4.6853,.698,0;5.142,3.258,0;2.6951,2.3716,0;-3.3962,-1.0706,0;-2.7599,-1.2774,0;-2.76,-3.4069,0;-3.3964,-3.6136,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;4.5555,-1.7855,0;3.7894,-2.4283,0;4.4938,-2.49,0;4.9048,5.9118,0;4.1397,6.5558,0;4.8442,6.6163,0;3.9128,-1.0194,0;3.1467,-1.6621,0;-1.635,-.7995,0;-.9659,-1.5426,0;2.742,4.7913,0;-1.4044,-4.0021,0;-.3716,.3346,0;
Duplicates	DB12196_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p7.sdf