CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188749_s0_p7 (2530743)

Formula C₂₄H₂₅N₂O₂S

MW 405.53

InChIKey OUVZNDZPWURMFT-KXDFFMFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.2033

PSA 62.37

MR 120.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.63493

PM7_Total_Energy_ev -4416.86662

PM7_Electronic_Energy_ev -37364.0089

PM7_Dipole_Debye 23.54631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 420.91

PM7_COSMO_Volue_cubic_ang 490.68

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 7.98820303518856

OPENEYE_Name [(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH2+]C2CC2c3ccc4c(c3)CCN4S(=O)(=O)c5ccccc5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]Cc1ccccc1)c1ccccc1

InChI 1/C24H24N2O2S/c27-29(28,21-9-5-2-6-10-21)26-14-13-20-15-19(11-12-24(20)26)22-16-23(22)25-17-18-7-3-1-4-8-18/h1-12,15,22-23,25H,13-14,16-17H2/p+1/fC24H25N2O2S/h25H/q+1

InChI_3D 1S/C24H24N2O2S/c27-29(28,21-9-5-2-6-10-21)26-14-13-20-15-19(11-12-24(20)26)22-16-23(22)25-17-18-7-3-1-4-8-18/h1-12,15,22-23,25H,13-14,16-17H2/p+1/t22-,23+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,11,12,7,10,19,21,13,20,24,16,14,15,18,22,23,17,26,25,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;;s7d13;s13;d8s9;s10d15;d11s12;s15;;s19;s14s20;s20s22;s16;s17s21;s23s24;;;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s26;s26;/rC:-7.155,2.7572,0;3.933,5.131,0;-6.2917,3.2619,0;-7.1554,1.7571,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-5.4199,2.7615,0;-6.2836,1.2567,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-5.4114,1.7564,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.4987,-1.053,0;3.2858,.5023,0;-1.5143,-.8772,0;-2.1591,-.1104,0;-4.5442,1.2586,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-7.5887,3.0061,0;4.0875,5.6066,0;-6.2937,3.7619,0;-7.5881,1.5067,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-4.9883,3.0139,0;-6.2838,.7567,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-1.3424,-1.3467,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-3.9258,.3271,0;-3.428,1.1944,0;

Duplicates CHEMBL5188749_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.sdf

Formula	C₂₄H₂₅N₂O₂S
MW	405.53
InChIKey	OUVZNDZPWURMFT-KXDFFMFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.2033
PSA	62.37
MR	120.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.63493
PM7_Total_Energy_ev	-4416.86662
PM7_Electronic_Energy_ev	-37364.0089
PM7_Dipole_Debye	23.54631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	420.91
PM7_COSMO_Volue_cubic_ang	490.68
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	7.98820303518856
OPENEYE_Name	[(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropyl]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH2+]C2CC2c3ccc4c(c3)CCN4S(=O)(=O)c5ccccc5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]Cc1ccccc1)c1ccccc1
InChI	1/C24H24N2O2S/c27-29(28,21-9-5-2-6-10-21)26-14-13-20-15-19(11-12-24(20)26)22-16-23(22)25-17-18-7-3-1-4-8-18/h1-12,15,22-23,25H,13-14,16-17H2/p+1/fC24H25N2O2S/h25H/q+1
InChI_3D	1S/C24H24N2O2S/c27-29(28,21-9-5-2-6-10-21)26-14-13-20-15-19(11-12-24(20)26)22-16-23(22)25-17-18-7-3-1-4-8-18/h1-12,15,22-23,25H,13-14,16-17H2/p+1/t22-,23+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,11,12,7,10,19,21,13,20,24,16,14,15,18,22,23,17,26,25,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;;s7d13;s13;d8s9;s10d15;d11s12;s15;;s19;s14s20;s20s22;s16;s17s21;s23s24;;;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s26;s26;/rC:-7.155,2.7572,0;3.933,5.131,0;-6.2917,3.2619,0;-7.1554,1.7571,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-5.4199,2.7615,0;-6.2836,1.2567,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;-5.4114,1.7564,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.4987,-1.053,0;3.2858,.5023,0;-1.5143,-.8772,0;-2.1591,-.1104,0;-4.5442,1.2586,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-7.5887,3.0061,0;4.0875,5.6066,0;-6.2937,3.7619,0;-7.5881,1.5067,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-4.9883,3.0139,0;-6.2838,.7567,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-1.3424,-1.3467,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-3.9258,.3271,0;-3.428,1.1944,0;
Duplicates	CHEMBL5188749_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188749_s0_p7.sdf