CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05038_s0_p0 (5324)

Formula C₃₄H₃₆Cl₂N₆O₅S

MW 711.66

InChIKey XUHBBTKJWIBQMY-NOLULESMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.25

logP 7.7114

PSA 175.95

MR 190.897

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.28811

PM7_Total_Energy_ev -7965.9361

PM7_Electronic_Energy_ev -86655.80266

PM7_Dipole_Debye 7.12843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 620.19

PM7_COSMO_Volue_cubic_ang 801.44

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.2618576632487857

OPENEYE_Name (1~{R},2~{S})-~{N}-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonyl-pyrrolidine-2-carboxamide

SMILES c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)c5ccc(cc5)C(=N)N)Cl)C)C

Canonical_SMILES Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(cc1)C(=N)N

InChI 1/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/f/h37,39-40H,38H2

InChI_3D 1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1

AuxInfo 1/1/N:29,30,1,25,32,2,26,7,3,4,5,6,9,8,33,34,27,10,31,14,21,12,13,11,15,19,28,17,18,20,16,22,23,24,47,48,36,38,39,40,35,37,41,42,43,44,45,46/E:(9,10)(11,12)(37,38)(45,46)/F:m/E:(9,10)(11,12)(45,46)/CRV:48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2;s3d4;s5d6;d10s11;;d11;d7s16;s8;s9d15;s15d18;s10;s12;s13;;;s25;s25;s24s26;s14;s21;s15;;s32;s32;s16d21;w22;s27s28;s22;s23s33;s24s34;d23;d24;;;s17s31;s18s37d43d44;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s38;s38;s39;s40;/rC:;.8707,-.4993,0;-11.3817,10.5602,0;-12.0832,8.9734,0;-10.4623,10.1538,0;-11.1638,8.5669,0;0,1.0089,0;-2.6023,4.5133,0;-2.5965,3.5133,0;3.4805,-.0073,0;1.7371,0,0;-12.1875,9.9679,0;-10.3487,9.1551,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-1.7333,5.0185,0;-1.7304,3.0133,0;-.8584,4.5236,0;3.4848,1.0014,0;-13.1021,10.3723,0;-9.4341,8.7508,0;-4.1607,8.3133,0;-1.251,8.5632,0;-2.2525,8.5589,0;-.9404,7.6128,0;-2.5602,7.6057,0;2.5941,-2.2553,0;4.3535,1.4968,0;.0047,3.0185,0;-6.7974,8.532,0;-7.712,8.9363,0;-5.8828,8.1277,0;2.6125,1.5125,0;-13.2092,11.3665,0;-1.7451,7.0185,0;-13.9096,9.7824,0;-8.6267,9.3407,0;-4.9682,7.7234,0;-9.327,7.7565,0;-4.2679,9.3075,0;-2.7392,6.0126,0;-.7392,6.0244,0;.8707,2.5185,0;-1.7392,6.0185,0;-1.7289,2.0133,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;-11.436,11.0573,0;-12.4874,8.679,0;-10.0595,10.4499,0;-11.1117,8.0697,0;-.4338,1.2576,0;-3.0364,4.7614,0;-3.0287,3.262,0;3.9121,-.2597,0;-1.305,9.0603,0;-.7622,8.6685,0;-2.7419,8.6615,0;-2.202,9.0563,0;-.4844,7.8179,0;-.6879,7.1812,0;-2.8087,7.1719,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;.2547,3.4515,0;-.2453,2.5855,0;-6.5953,8.9893,0;-6.9996,8.0747,0;-7.9142,8.479,0;-7.5099,9.3936,0;-5.6807,8.585,0;-6.085,7.6704,0;-13.6665,11.5687,0;-13.856,9.2852,0;-14.3669,9.9845,0;-8.6802,9.8378,0;-4.9146,7.2262,0;

Duplicates DB05038_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.sdf

Formula	C₃₄H₃₆Cl₂N₆O₅S
MW	711.66
InChIKey	XUHBBTKJWIBQMY-NOLULESMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.25
logP	7.7114
PSA	175.95
MR	190.897
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.28811
PM7_Total_Energy_ev	-7965.9361
PM7_Electronic_Energy_ev	-86655.80266
PM7_Dipole_Debye	7.12843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	620.19
PM7_COSMO_Volue_cubic_ang	801.44
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.2618576632487857
OPENEYE_Name	(1~{R},2~{S})-~{N}-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonyl-pyrrolidine-2-carboxamide
SMILES	c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)c5ccc(cc5)C(=N)N)Cl)C)C
Canonical_SMILES	Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(cc1)C(=N)N
InChI	1/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/f/h37,39-40H,38H2
InChI_3D	1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
AuxInfo	1/1/N:29,30,1,25,32,2,26,7,3,4,5,6,9,8,33,34,27,10,31,14,21,12,13,11,15,19,28,17,18,20,16,22,23,24,47,48,36,38,39,40,35,37,41,42,43,44,45,46/E:(9,10)(11,12)(37,38)(45,46)/F:m/E:(9,10)(11,12)(45,46)/CRV:48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2;s3d4;s5d6;d10s11;;d11;d7s16;s8;s9d15;s15d18;s10;s12;s13;;;s25;s25;s24s26;s14;s21;s15;;s32;s32;s16d21;w22;s27s28;s22;s23s33;s24s34;d23;d24;;;s17s31;s18s37d43d44;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s38;s38;s39;s40;/rC:;.8707,-.4993,0;-11.3817,10.5602,0;-12.0832,8.9734,0;-10.4623,10.1538,0;-11.1638,8.5669,0;0,1.0089,0;-2.6023,4.5133,0;-2.5965,3.5133,0;3.4805,-.0073,0;1.7371,0,0;-12.1875,9.9679,0;-10.3487,9.1551,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-1.7333,5.0185,0;-1.7304,3.0133,0;-.8584,4.5236,0;3.4848,1.0014,0;-13.1021,10.3723,0;-9.4341,8.7508,0;-4.1607,8.3133,0;-1.251,8.5632,0;-2.2525,8.5589,0;-.9404,7.6128,0;-2.5602,7.6057,0;2.5941,-2.2553,0;4.3535,1.4968,0;.0047,3.0185,0;-6.7974,8.532,0;-7.712,8.9363,0;-5.8828,8.1277,0;2.6125,1.5125,0;-13.2092,11.3665,0;-1.7451,7.0185,0;-13.9096,9.7824,0;-8.6267,9.3407,0;-4.9682,7.7234,0;-9.327,7.7565,0;-4.2679,9.3075,0;-2.7392,6.0126,0;-.7392,6.0244,0;.8707,2.5185,0;-1.7392,6.0185,0;-1.7289,2.0133,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;-11.436,11.0573,0;-12.4874,8.679,0;-10.0595,10.4499,0;-11.1117,8.0697,0;-.4338,1.2576,0;-3.0364,4.7614,0;-3.0287,3.262,0;3.9121,-.2597,0;-1.305,9.0603,0;-.7622,8.6685,0;-2.7419,8.6615,0;-2.202,9.0563,0;-.4844,7.8179,0;-.6879,7.1812,0;-2.8087,7.1719,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;.2547,3.4515,0;-.2453,2.5855,0;-6.5953,8.9893,0;-6.9996,8.0747,0;-7.9142,8.479,0;-7.5099,9.3936,0;-5.6807,8.585,0;-6.085,7.6704,0;-13.6665,11.5687,0;-13.856,9.2852,0;-14.3669,9.9845,0;-8.6802,9.8378,0;-4.9146,7.2262,0;
Duplicates	DB05038_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p0.sdf