CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194748_p0 (2537381)

Formula C₃₇H₄₅N₇O₈S₂

MW 779.92

InChIKey XGGQQFHSICPQPI-IRQZWERFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.79

logP 6.0768

PSA 222.51

MR 214.176

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.12756

PM7_Total_Energy_ev -9171.05187

PM7_Electronic_Energy_ev -107666.01288

PM7_Dipole_Debye 12.15616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 680.58

PM7_COSMO_Volue_cubic_ang 901.1

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.2622667344795904

OPENEYE_Name ~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-4-(4-ethylpiperazin-1-yl)butanamide

SMILES c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCCN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)CCCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N

InChI 1/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/f/h40H,38-39H2

InChI_3D 1S/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)

AuxInfo 1/1/N:30,31,36,1,2,35,3,4,32,7,8,9,10,11,12,13,14,5,6,37,26,27,28,29,33,34,17,20,21,22,15,16,18,19,24,25,23,40,41,42,38,39,43,44,46,47,45,48,49,50,51,52,53,54/E:(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(48,49)(50,51)/F:m/E:m/CRV:53.6,54.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;;s23;s24;s25;s32;s30;s35;s26s27s36;s28s29s37;s24;s25;s17s23;s18s33;s19s34;d23;d24;d25;;;;;s20s31;s21s43d48d49;s22s44d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s41;s42;/rC:2.3788,14.4023,0;3.2497,14.9053,0;2.3818,13.4018,0;4.1235,14.4076,0;4.1185,11.3943,0;4.9887,11.8984,0;2.6009,7.5101,0;.8659,7.5101,0;9.118,11.2849,0;9.9813,12.7899,0;2.6009,8.5153,0;.8659,8.5153,0;8.2461,11.7851,0;9.1094,13.29,0;3.2476,12.898,0;4.1178,13.4021,0;1.7334,7.0126,0;3.249,11.898,0;4.9894,12.9061,0;9.9812,11.7898,0;1.7334,9.023,0;8.2373,12.7902,0;.8674,5.5126,0;.0014,12.023,0;6.4969,15.7853,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;11.7132,11.7947,0;.8674,4.5126,0;.8674,11.523,0;6.4997,14.7853,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,13.023,0;5.6295,16.2829,0;1.7334,6.0126,0;1.7334,11.023,0;6.5025,13.7853,0;.0014,6.0126,0;-.8646,11.523,0;7.3615,16.2877,0;2.7334,10.023,0;.7334,10.023,0;6.8723,12.4203,0;7.8675,14.1552,0;10.8486,11.2922,0;1.7334,10.023,0;7.3699,13.2877,0;1.9454,14.6516,0;3.2482,15.4053,0;1.9487,13.1519,0;4.5565,14.6577,0;4.1185,10.8943,0;5.4219,11.6486,0;3.0336,7.2595,0;.4333,7.2595,0;9.1201,10.7849,0;10.414,13.0404,0;3.0347,8.764,0;.4322,8.764,0;7.8145,11.5326,0;9.1094,13.79,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,-2.9976,0;11.462,12.227,0;11.9644,11.3623,0;12.1455,12.0459,0;.3674,4.5126,0;1.3674,4.5126,0;.6174,11.09,0;1.1174,11.956,0;6.9997,14.7867,0;5.9997,14.7839,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,-1.4976,0;.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;.4344,13.273,0;-.4316,13.273,0;5.1972,16.0317,0;5.6281,16.7829,0;2.1664,5.7626,0;

Duplicates CHEMBL5194748_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.sdf

Formula	C₃₇H₄₅N₇O₈S₂
MW	779.92
InChIKey	XGGQQFHSICPQPI-IRQZWERFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.79
logP	6.0768
PSA	222.51
MR	214.176
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.12756
PM7_Total_Energy_ev	-9171.05187
PM7_Electronic_Energy_ev	-107666.01288
PM7_Dipole_Debye	12.15616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	680.58
PM7_COSMO_Volue_cubic_ang	901.1
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.2622667344795904
OPENEYE_Name	~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-4-(4-ethylpiperazin-1-yl)butanamide
SMILES	c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCCN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)CCCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N
InChI	1/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/f/h40H,38-39H2
InChI_3D	1S/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)
AuxInfo	1/1/N:30,31,36,1,2,35,3,4,32,7,8,9,10,11,12,13,14,5,6,37,26,27,28,29,33,34,17,20,21,22,15,16,18,19,24,25,23,40,41,42,38,39,43,44,46,47,45,48,49,50,51,52,53,54/E:(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(48,49)(50,51)/F:m/E:m/CRV:53.6,54.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;;s23;s24;s25;s32;s30;s35;s26s27s36;s28s29s37;s24;s25;s17s23;s18s33;s19s34;d23;d24;d25;;;;;s20s31;s21s43d48d49;s22s44d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s41;s42;/rC:2.3788,14.4023,0;3.2497,14.9053,0;2.3818,13.4018,0;4.1235,14.4076,0;4.1185,11.3943,0;4.9887,11.8984,0;2.6009,7.5101,0;.8659,7.5101,0;9.118,11.2849,0;9.9813,12.7899,0;2.6009,8.5153,0;.8659,8.5153,0;8.2461,11.7851,0;9.1094,13.29,0;3.2476,12.898,0;4.1178,13.4021,0;1.7334,7.0126,0;3.249,11.898,0;4.9894,12.9061,0;9.9812,11.7898,0;1.7334,9.023,0;8.2373,12.7902,0;.8674,5.5126,0;.0014,12.023,0;6.4969,15.7853,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;11.7132,11.7947,0;.8674,4.5126,0;.8674,11.523,0;6.4997,14.7853,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,13.023,0;5.6295,16.2829,0;1.7334,6.0126,0;1.7334,11.023,0;6.5025,13.7853,0;.0014,6.0126,0;-.8646,11.523,0;7.3615,16.2877,0;2.7334,10.023,0;.7334,10.023,0;6.8723,12.4203,0;7.8675,14.1552,0;10.8486,11.2922,0;1.7334,10.023,0;7.3699,13.2877,0;1.9454,14.6516,0;3.2482,15.4053,0;1.9487,13.1519,0;4.5565,14.6577,0;4.1185,10.8943,0;5.4219,11.6486,0;3.0336,7.2595,0;.4333,7.2595,0;9.1201,10.7849,0;10.414,13.0404,0;3.0347,8.764,0;.4322,8.764,0;7.8145,11.5326,0;9.1094,13.79,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,-2.9976,0;11.462,12.227,0;11.9644,11.3623,0;12.1455,12.0459,0;.3674,4.5126,0;1.3674,4.5126,0;.6174,11.09,0;1.1174,11.956,0;6.9997,14.7867,0;5.9997,14.7839,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,-1.4976,0;.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;.4344,13.273,0;-.4316,13.273,0;5.1972,16.0317,0;5.6281,16.7829,0;2.1664,5.7626,0;
Duplicates	CHEMBL5194748_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p0.sdf