CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193310_s0_p0 (2535799)

Formula C₃₇H₅₀N₆O₅S

MW 690.9

InChIKey XCSYLNUUGDPMGI-SVXOWFRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.59

logP 7.9225

PSA 175.09

MR 197.653

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.11582

PM7_Total_Energy_ev -7990.99762

PM7_Electronic_Energy_ev -97069.27625

PM7_Dipole_Debye 5.69175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 630.86

PM7_COSMO_Volue_cubic_ang 883.38

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.9107870066752546

OPENEYE_Name 1-[1-[(2~{S})-2-[[3-[4-(~{tert}-butoxymethyl)phenyl]phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]-4-piperidyl]-3-~{tert}-butyl-urea

SMILES c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=N)N)c4ccc(cc4)COC(C)(C)C

Canonical_SMILES O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1ccc(cc1)COC(C)(C)C)Cc1cccc(c1)C(=N)N

InChI 1/C37H50N6O5S/c1-36(2,3)41-35(45)40-30-17-19-43(20-18-30)34(44)32(22-26-9-7-11-29(21-26)33(38)39)42-49(46,47)31-12-8-10-28(23-31)27-15-13-25(14-16-27)24-48-37(4,5)6/h7-16,21,23,30,32,42H,17-20,22,24H2,1-6H3,(H3,38,39)(H2,40,41,45)/f/h38,40-41H,39H2

InChI_3D 1S/C37H50N6O5S/c1-36(2,3)41-35(45)40-30-17-19-43(20-18-30)34(44)32(22-26-9-7-11-29(21-26)33(38)39)42-49(46,47)31-12-8-10-28(23-31)27-15-13-25(14-16-27)24-48-37(4,5)6/h7-16,21,23,30,32,42H,17-20,22,24H2,1-6H3,(H3,38,39)(H2,40,41,45)/t32-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,33,11,34,16,17,13,14,15,26,18,35,19,20,21,36,37,38,40,41,42,43,39,44,45,46,47,48,49/E:(1,2,3)(4,5,6)(13,14)(15,16)(17,18)(19,20)(38,39)(46,47)/F:m/E:(1,2,3)(4,5,6)(13,14)(15,16)(17,18)(19,20)(46,47)/CRV:49.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;;;;s17;s16;s20s33;s27s28s29;s30s31s32;w19;s20s24s25;s19;s21s26;s21s36;s35;d20;d21;;;s34s37;s18s43d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s38;s40;s40;s41;s42;s43;/rC:3.1469,5.2439,0;-3.4745,6.0181,0;3.6444,4.3764,0;4.6482,2.648,0;3.1469,1.7783,0;-4.3391,5.5156,0;-2.604,5.5155,0;5.152,1.7782,0;3.6507,.9085,0;2.1417,5.2439,0;2.1417,3.5089,0;-3.4715,4.013,0;3.6481,2.6436,0;3.1469,3.5089,0;-4.342,4.5156,0;4.6559,.904,0;-2.5981,4.5104,0;1.634,4.3764,0;-5.2088,4.0168,0;0,3.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8902,-4.3324,0;-1.4866,-3.0502,0;.3921,-3.736,0;6.6609,-2.5572,0;7.0249,-1.1906,0;5.2943,-2.1931,0;-1.7321,4.0104,0;5.1571,.0387,0;-.866,3.5104,0;-.5473,-3.3931,0;6.1596,-1.6919,0;-6.0741,4.5181,0;0,2.0104,0;-5.2102,3.0168,0;1.1236,-1.3417,0;-.2043,-2.4537,0;-.366,4.3764,0;.866,3.5104,0;1.4227,-3.0477,0;.634,5.3764,0;.634,3.3764,0;5.6584,-.8266,0;.634,4.3764,0;3.3975,5.6766,0;-3.4753,6.5181,0;4.1444,4.3764,0;4.8969,3.0817,0;2.6469,1.7783,0;-4.7721,5.7656,0;-2.1717,5.7668,0;5.652,1.7804,0;3.4001,.4759,0;1.893,5.6777,0;1.893,3.0752,0;-3.473,3.513,0;-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;-.4205,-4.5039,0;-1.3599,-4.161,0;-1.0616,-4.8021,0;-1.3151,-2.5805,0;-1.6581,-3.5198,0;-1.9563,-2.8787,0;.5636,-3.2663,0;.2206,-4.2057,0;.8618,-3.9075,0;6.2282,-2.8078,0;7.0935,-2.3065,0;6.9115,-2.9898,0;7.2756,-1.6233,0;6.7743,-.758,0;7.4576,-.94,0;5.0437,-1.7605,0;5.545,-2.6258,0;4.8617,-2.4438,0;-1.4821,4.4434,0;-1.9821,3.5774,0;5.5898,.2894,0;4.7245,-.2119,0;-1.116,3.0774,0;-6.5075,4.2687,0;-4.7776,2.7662,0;-5.6436,2.7675,0;1.6161,-1.2553,0;-.5253,-2.0704,0;-.616,4.8094,0;

Duplicates CHEMBL5193310_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.sdf

Formula	C₃₇H₅₀N₆O₅S
MW	690.9
InChIKey	XCSYLNUUGDPMGI-SVXOWFRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.59
logP	7.9225
PSA	175.09
MR	197.653
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.11582
PM7_Total_Energy_ev	-7990.99762
PM7_Electronic_Energy_ev	-97069.27625
PM7_Dipole_Debye	5.69175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	630.86
PM7_COSMO_Volue_cubic_ang	883.38
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.9107870066752546
OPENEYE_Name	1-[1-[(2~{S})-2-[[3-[4-(~{tert}-butoxymethyl)phenyl]phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]-4-piperidyl]-3-~{tert}-butyl-urea
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=N)N)c4ccc(cc4)COC(C)(C)C
Canonical_SMILES	O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1ccc(cc1)COC(C)(C)C)Cc1cccc(c1)C(=N)N
InChI	1/C37H50N6O5S/c1-36(2,3)41-35(45)40-30-17-19-43(20-18-30)34(44)32(22-26-9-7-11-29(21-26)33(38)39)42-49(46,47)31-12-8-10-28(23-31)27-15-13-25(14-16-27)24-48-37(4,5)6/h7-16,21,23,30,32,42H,17-20,22,24H2,1-6H3,(H3,38,39)(H2,40,41,45)/f/h38,40-41H,39H2
InChI_3D	1S/C37H50N6O5S/c1-36(2,3)41-35(45)40-30-17-19-43(20-18-30)34(44)32(22-26-9-7-11-29(21-26)33(38)39)42-49(46,47)31-12-8-10-28(23-31)27-15-13-25(14-16-27)24-48-37(4,5)6/h7-16,21,23,30,32,42H,17-20,22,24H2,1-6H3,(H3,38,39)(H2,40,41,45)/t32-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,33,11,34,16,17,13,14,15,26,18,35,19,20,21,36,37,38,40,41,42,43,39,44,45,46,47,48,49/E:(1,2,3)(4,5,6)(13,14)(15,16)(17,18)(19,20)(38,39)(46,47)/F:m/E:(1,2,3)(4,5,6)(13,14)(15,16)(17,18)(19,20)(46,47)/CRV:49.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;;;;s17;s16;s20s33;s27s28s29;s30s31s32;w19;s20s24s25;s19;s21s26;s21s36;s35;d20;d21;;;s34s37;s18s43d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s38;s40;s40;s41;s42;s43;/rC:3.1469,5.2439,0;-3.4745,6.0181,0;3.6444,4.3764,0;4.6482,2.648,0;3.1469,1.7783,0;-4.3391,5.5156,0;-2.604,5.5155,0;5.152,1.7782,0;3.6507,.9085,0;2.1417,5.2439,0;2.1417,3.5089,0;-3.4715,4.013,0;3.6481,2.6436,0;3.1469,3.5089,0;-4.342,4.5156,0;4.6559,.904,0;-2.5981,4.5104,0;1.634,4.3764,0;-5.2088,4.0168,0;0,3.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8902,-4.3324,0;-1.4866,-3.0502,0;.3921,-3.736,0;6.6609,-2.5572,0;7.0249,-1.1906,0;5.2943,-2.1931,0;-1.7321,4.0104,0;5.1571,.0387,0;-.866,3.5104,0;-.5473,-3.3931,0;6.1596,-1.6919,0;-6.0741,4.5181,0;0,2.0104,0;-5.2102,3.0168,0;1.1236,-1.3417,0;-.2043,-2.4537,0;-.366,4.3764,0;.866,3.5104,0;1.4227,-3.0477,0;.634,5.3764,0;.634,3.3764,0;5.6584,-.8266,0;.634,4.3764,0;3.3975,5.6766,0;-3.4753,6.5181,0;4.1444,4.3764,0;4.8969,3.0817,0;2.6469,1.7783,0;-4.7721,5.7656,0;-2.1717,5.7668,0;5.652,1.7804,0;3.4001,.4759,0;1.893,5.6777,0;1.893,3.0752,0;-3.473,3.513,0;-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;-.4205,-4.5039,0;-1.3599,-4.161,0;-1.0616,-4.8021,0;-1.3151,-2.5805,0;-1.6581,-3.5198,0;-1.9563,-2.8787,0;.5636,-3.2663,0;.2206,-4.2057,0;.8618,-3.9075,0;6.2282,-2.8078,0;7.0935,-2.3065,0;6.9115,-2.9898,0;7.2756,-1.6233,0;6.7743,-.758,0;7.4576,-.94,0;5.0437,-1.7605,0;5.545,-2.6258,0;4.8617,-2.4438,0;-1.4821,4.4434,0;-1.9821,3.5774,0;5.5898,.2894,0;4.7245,-.2119,0;-1.116,3.0774,0;-6.5075,4.2687,0;-4.7776,2.7662,0;-5.6436,2.7675,0;1.6161,-1.2553,0;-.5253,-2.0704,0;-.616,4.8094,0;
Duplicates	CHEMBL5193310_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193310_s0_p0.sdf