CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12196_p0 (9939)

Formula C₂₄H₃₀N₂O₃S

MW 426.57

InChIKey ZBVPUFSKFGYNLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.8891

PSA 78.02

MR 123.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.55445

PM7_Total_Energy_ev -4786.65872

PM7_Electronic_Energy_ev -42388.42706

PM7_Dipole_Debye 7.78716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 430.53

PM7_COSMO_Volue_cubic_ang 523.92

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.314640076335878

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

SMILES c1ccc2c(c1)CC(C2)(CN3CC4C(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]1CN(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

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/t21-,22+,24+

AuxInfo 1/0/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)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.8546,2.573,0;-5.5277,1.8256,0;5.1612,1.9313,0;-3.8698,2.3696,0;-5.2159,.8748,0;4.5151,1.1681,0;4.8189,2.8764,0;3.1876,2.2855,0;3.53,1.3404,0;-3.5646,1.4113,0;-4.2386,.663,0;3.8303,3.0583,0;-2.6448,1.0015,0;-3.7352,-.2093,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;-2.75,0,0;4.1725,-2.1069,0;4.5222,6.2338,0;3.5297,-1.3408,0;-1,0,0;;3.2343,4.7037,0;3.1132,6.1127,0;4.6433,4.8248,0;-2.5672,-1.7404,0;3.8783,5.4687,0;-5.0105,3.0481,0;-6.0169,1.929,0;5.6534,1.843,0;-3.5352,2.7412,0;-5.5507,.5034,0;4.6853,.698,0;5.142,3.258,0;2.6951,2.3716,0;-2.4902,1.477,0;-2.1557,.8975,0;-3.5807,-.6849,0;-4.192,-.4126,0;.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,.5,0;-1,-.5,0;2.742,4.7913,0;-2.1104,-1.9438,0;

Duplicates DB12196_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.sdf

Formula	C₂₄H₃₀N₂O₃S
MW	426.57
InChIKey	ZBVPUFSKFGYNLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.8891
PSA	78.02
MR	123.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.55445
PM7_Total_Energy_ev	-4786.65872
PM7_Electronic_Energy_ev	-42388.42706
PM7_Dipole_Debye	7.78716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	430.53
PM7_COSMO_Volue_cubic_ang	523.92
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.314640076335878
OPENEYE_Name	~{N}-[3-[(1~{S},5~{R})-6-ethyl-3-[(2-hydroxyindan-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)CC(C2)(CN3CC4C(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]1CN(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
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/t21-,22+,24+
AuxInfo	1/0/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)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.8546,2.573,0;-5.5277,1.8256,0;5.1612,1.9313,0;-3.8698,2.3696,0;-5.2159,.8748,0;4.5151,1.1681,0;4.8189,2.8764,0;3.1876,2.2855,0;3.53,1.3404,0;-3.5646,1.4113,0;-4.2386,.663,0;3.8303,3.0583,0;-2.6448,1.0015,0;-3.7352,-.2093,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;-2.75,0,0;4.1725,-2.1069,0;4.5222,6.2338,0;3.5297,-1.3408,0;-1,0,0;;3.2343,4.7037,0;3.1132,6.1127,0;4.6433,4.8248,0;-2.5672,-1.7404,0;3.8783,5.4687,0;-5.0105,3.0481,0;-6.0169,1.929,0;5.6534,1.843,0;-3.5352,2.7412,0;-5.5507,.5034,0;4.6853,.698,0;5.142,3.258,0;2.6951,2.3716,0;-2.4902,1.477,0;-2.1557,.8975,0;-3.5807,-.6849,0;-4.192,-.4126,0;.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,.5,0;-1,-.5,0;2.742,4.7913,0;-2.1104,-1.9438,0;
Duplicates	DB12196_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12196_p0.sdf