CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102794_p7 (2910)

Formula C₂₄H₂₉N₂O₄S

MW 441.56

InChIKey VTEVXXNMGHFODV-MAIBLSHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.3664

PSA 76.5

MR 127.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.72036

PM7_Total_Energy_ev -5061.05965

PM7_Electronic_Energy_ev -47828.20397

PM7_Dipole_Debye 14.01563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.35

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 402.11

PM7_COSMO_Volue_cubic_ang 547.35

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 12.35

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -7.9965

PM7_Electronigativity_ev 7.9965

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 7.343977518088894

OPENEYE_Name [4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-(benzenesulfonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]-cyclopropyl-methanone

SMILES c1ccc(cc1)S(=O)(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccccc1)C1CC1

InChI 1/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/p+1/fC24H29N2O4S/h25H/q+1

InChI_3D 1S/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/p+1/t20-,21-/m0/s1

AuxInfo 1/1/N:1,2,3,22,8,9,14,15,4,5,6,7,23,24,16,17,18,19,10,21,20,11,12,13,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;;;s13s14s15;s16s17;s16s18;;s22;s22;s17s21s23;s18s20;d13;;;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:5.2362,3.0129,0;5.2362,2.0129,0;4.3731,3.518,0;-4.2225,-4.0742,0;-3.9097,-5.7808,0;-3.2338,-3.893,0;-2.921,-5.5995,0;4.3642,1.5129,0;3.5011,3.018,0;-4.5555,-5.0172,0;-2.578,-4.6547,0;3.4922,2.0129,0;-5.5391,-5.1975,0;-6.8627,-5.9729,0;-6.5147,-6.9104,0;1.3099,.4988,0;0,1.018,0;1.7572,0,0;-5.8747,-6.1395,0;.8786,1.5322,0;.8934,-.5038,0;-.9231,-2.5905,0;-.5874,-1.6485,0;-1.2587,-3.5324,0;;1.7572,1.018,0;-6.187,-4.4358,0;3.1221,.6479,0;2.1273,2.3829,0;-1.5944,-4.4744,0;2.6247,1.5154,0;5.67,3.2617,0;5.6688,1.7623,0;4.3753,4.018,0;-4.5471,-3.6938,0;-4.0782,-6.2515,0;-3.0674,-3.4215,0;-2.5981,-5.9813,0;4.3642,1.0129,0;3.0696,3.2705,0;-7.3545,-6.063,0;-6.8662,-5.4729,0;-6.1911,-7.2916,0;-6.9461,-7.163,0;1.7061,.8038,0;1.7066,.1945,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;-5.4402,-6.3869,0;.8786,2.0322,0;.897,-1.0038,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;-.4927,.0852,0;

Duplicates CHEMBL102794_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.sdf

Formula	C₂₄H₂₉N₂O₄S
MW	441.56
InChIKey	VTEVXXNMGHFODV-MAIBLSHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.3664
PSA	76.5
MR	127.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.72036
PM7_Total_Energy_ev	-5061.05965
PM7_Electronic_Energy_ev	-47828.20397
PM7_Dipole_Debye	14.01563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.35
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	402.11
PM7_COSMO_Volue_cubic_ang	547.35
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	12.35
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-7.9965
PM7_Electronigativity_ev	7.9965
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	7.343977518088894
OPENEYE_Name	[4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-(benzenesulfonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]-cyclopropyl-methanone
SMILES	c1ccc(cc1)S(=O)(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccccc1)C1CC1
InChI	1/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/p+1/fC24H29N2O4S/h25H/q+1
InChI_3D	1S/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/p+1/t20-,21-/m0/s1
AuxInfo	1/1/N:1,2,3,22,8,9,14,15,4,5,6,7,23,24,16,17,18,19,10,21,20,11,12,13,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;;;s13s14s15;s16s17;s16s18;;s22;s22;s17s21s23;s18s20;d13;;;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:5.2362,3.0129,0;5.2362,2.0129,0;4.3731,3.518,0;-4.2225,-4.0742,0;-3.9097,-5.7808,0;-3.2338,-3.893,0;-2.921,-5.5995,0;4.3642,1.5129,0;3.5011,3.018,0;-4.5555,-5.0172,0;-2.578,-4.6547,0;3.4922,2.0129,0;-5.5391,-5.1975,0;-6.8627,-5.9729,0;-6.5147,-6.9104,0;1.3099,.4988,0;0,1.018,0;1.7572,0,0;-5.8747,-6.1395,0;.8786,1.5322,0;.8934,-.5038,0;-.9231,-2.5905,0;-.5874,-1.6485,0;-1.2587,-3.5324,0;;1.7572,1.018,0;-6.187,-4.4358,0;3.1221,.6479,0;2.1273,2.3829,0;-1.5944,-4.4744,0;2.6247,1.5154,0;5.67,3.2617,0;5.6688,1.7623,0;4.3753,4.018,0;-4.5471,-3.6938,0;-4.0782,-6.2515,0;-3.0674,-3.4215,0;-2.5981,-5.9813,0;4.3642,1.0129,0;3.0696,3.2705,0;-7.3545,-6.063,0;-6.8662,-5.4729,0;-6.1911,-7.2916,0;-6.9461,-7.163,0;1.7061,.8038,0;1.7066,.1945,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;-5.4402,-6.3869,0;.8786,2.0322,0;.897,-1.0038,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;-.4927,.0852,0;
Duplicates	CHEMBL102794_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p7.sdf