CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196796_p0_t1 (2539627)

Formula C₃₄H₂₉N₃O₇S

MW 623.68

InChIKey GMNVAMDBWPHCPR-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.08

logP 5.7904

PSA 147.66

MR 172.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.36049

PM7_Total_Energy_ev -7368.56928

PM7_Electronic_Energy_ev -67511.57832

PM7_Dipole_Debye 3.97038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 605.53

PM7_COSMO_Volue_cubic_ang 705.23

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.6825521798720793

OPENEYE_Name [2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] naphthalene-2-sulfonate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)N=C5C(=O)c6ccccc6C(=O)C5

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19,26H,15-18,20-21H2,(H,36,39)/f/h36H

InChI_3D 1S/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19,26H,15-18,20-21H2,(H,36,39)/b35-30+

AuxInfo 1/1/N:1,2,4,3,5,6,9,8,10,11,7,12,13,14,29,30,31,32,15,28,34,16,20,17,21,33,22,19,18,25,24,27,23,26,35,37,36,39,41,38,40,42,43,44,45/E:(9,10)(12,13)(15,16)(17,18)(42,43)/F:m/E:m/CRV:45.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;;d5s7;d6s15s16;d8;d9s18;s10d11;s12d13;s14d15;s18;s19;s23;s20;;s24s25;;;s29;s30;s29s30;s27;w25s33;s26s31s32;s21s27;d23;d24;d26;d27;;;s34;s22d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s37;/rC:11.0605,9.3976,0;11.0602,8.3919,0;1.3833,-5.7032,0;.3927,-5.877,0;10.1927,9.8956,0;10.1922,7.8843,0;8.4568,9.8972,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;7.5857,9.3963,0;8.4589,7.8859,0;9.3234,9.398,0;9.3244,8.3923,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;6.7207,7.8906,0;11.4932,9.6481,0;11.4939,8.143,0;1.7049,-6.086,0;.2227,-6.3472,0;10.193,10.3956,0;10.1921,7.3843,0;8.457,10.3972,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;7.1528,9.6465,0;8.4601,7.3859,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;

Duplicates CHEMBL5196796_p0_t1;CHEMBL5196796_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.sdf

Formula	C₃₄H₂₉N₃O₇S
MW	623.68
InChIKey	GMNVAMDBWPHCPR-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.08
logP	5.7904
PSA	147.66
MR	172.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.36049
PM7_Total_Energy_ev	-7368.56928
PM7_Electronic_Energy_ev	-67511.57832
PM7_Dipole_Debye	3.97038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	605.53
PM7_COSMO_Volue_cubic_ang	705.23
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.6825521798720793
OPENEYE_Name	[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] naphthalene-2-sulfonate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)N=C5C(=O)c6ccccc6C(=O)C5
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19,26H,15-18,20-21H2,(H,36,39)/f/h36H
InChI_3D	1S/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19,26H,15-18,20-21H2,(H,36,39)/b35-30+
AuxInfo	1/1/N:1,2,4,3,5,6,9,8,10,11,7,12,13,14,29,30,31,32,15,28,34,16,20,17,21,33,22,19,18,25,24,27,23,26,35,37,36,39,41,38,40,42,43,44,45/E:(9,10)(12,13)(15,16)(17,18)(42,43)/F:m/E:m/CRV:45.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;;d5s7;d6s15s16;d8;d9s18;s10d11;s12d13;s14d15;s18;s19;s23;s20;;s24s25;;;s29;s30;s29s30;s27;w25s33;s26s31s32;s21s27;d23;d24;d26;d27;;;s34;s22d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s37;/rC:11.0605,9.3976,0;11.0602,8.3919,0;1.3833,-5.7032,0;.3927,-5.877,0;10.1927,9.8956,0;10.1922,7.8843,0;8.4568,9.8972,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;7.5857,9.3963,0;8.4589,7.8859,0;9.3234,9.398,0;9.3244,8.3923,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;6.7207,7.8906,0;11.4932,9.6481,0;11.4939,8.143,0;1.7049,-6.086,0;.2227,-6.3472,0;10.193,10.3956,0;10.1921,7.3843,0;8.457,10.3972,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;7.1528,9.6465,0;8.4601,7.3859,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;
Duplicates	CHEMBL5196796_p0_t1;CHEMBL5196796_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t1.sdf