CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05038_s0_p7 (5325)

Formula C₃₄H₃₇Cl₂N₆O₅S

MW 712.67

InChIKey XUHBBTKJWIBQMY-KUESARPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.25

logP 7.9256

PSA 178.12

MR 191.86

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.39803

PM7_Total_Energy_ev -7973.8845

PM7_Electronic_Energy_ev -88771.18535

PM7_Dipole_Debye 35.25127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -4.628

PM7_COSMO_Area_square_ang 602.02

PM7_COSMO_Volue_cubic_ang 803.55

PM7_Electron_Affinity_ev 4.628

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 5.637

PM7_Global_Hardness_ev 2.8185

PM7_Global_Softness_ev 0.3547986517651233

PM7_Chemical_Potential_ev -7.4465

PM7_Electronigativity_ev 7.4465

PM7_Back_Donation_Energy_ev -0.704625

PM7_Electrophilicity_ev 9.836856883093844

OPENEYE_Name [amino-[4-[3-[[(1~{R},2~{S})-1-[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propylcarbamoyl]phenyl]methylene]ammonium

SMILES c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)c5ccc(cc5)C(=[NH2+])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(=[NH2])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)/p+1/fC34H37Cl2N6O5S/h39-40H,37-38H2/q+1

InChI_3D 1S/C34H37Cl2N6O5S/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,4-5,7,15-17,19,37-38H2,1-2H3,(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:m/CRV:48.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d22;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;s36;/rC:;.8707,-.4993,0;-12.2198,9.1085,0;-11.1963,10.5095,0;-11.4082,8.5155,0;-10.3847,9.9165,0;0,1.0089,0;-2.5934,4.5288,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;-12.1098,10.1025,0;-10.4865,8.9165,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5963,3.5236,0;-.8584,4.5237,0;-1.7303,3.0134,0;3.4848,1.0014,0;-12.9173,10.6924,0;-9.679,8.3266,0;-6.6634,3.9785,0;-5.4251,1.3336,0;-5.922,2.2031,0;-4.4466,1.5398,0;-5.2504,2.9461,0;2.5941,-2.2553,0;4.3535,1.4968,0;.0047,3.0185,0;-8.1712,6.1525,0;-8.9787,6.7424,0;-7.3638,5.5626,0;2.6125,1.5125,0;-13.8319,10.2881,0;-4.3343,2.5339,0;-12.8101,11.6866,0;-9.7862,7.3324,0;-6.5563,4.9727,0;-8.7644,8.7309,0;-7.578,3.5741,0;-3.9602,3.8977,0;-2.9704,2.1598,0;.8707,2.5185,0;-3.4653,3.0287,0;.0084,5.0224,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;-12.6774,8.907,0;-11.1435,11.0067,0;-11.4632,8.0186,0;-9.928,10.12,0;-.4338,1.2576,0;-3.0253,4.7807,0;-1.7229,5.5238,0;3.9121,-.2597,0;-5.8825,1.1318,0;-5.2718,.8577,0;-6.2555,2.5756,0;-6.3276,1.9107,0;-4.3962,1.0423,0;-3.9466,1.5369,0;-4.9989,3.3783,0;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;-.2453,2.5855,0;.2547,3.4515,0;-8.4662,5.7488,0;-7.8763,6.5563,0;-8.6837,7.1462,0;-9.2736,6.3387,0;-7.6587,5.1589,0;-7.0688,5.9664,0;-14.2356,10.583,0;-12.3528,11.8888,0;-13.2139,11.9816,0;-10.2435,7.1302,0;-6.099,5.1749,0;-13.8855,9.791,0;

Duplicates DB05038_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.sdf

Formula	C₃₄H₃₇Cl₂N₆O₅S
MW	712.67
InChIKey	XUHBBTKJWIBQMY-KUESARPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.25
logP	7.9256
PSA	178.12
MR	191.86
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.39803
PM7_Total_Energy_ev	-7973.8845
PM7_Electronic_Energy_ev	-88771.18535
PM7_Dipole_Debye	35.25127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-4.628
PM7_COSMO_Area_square_ang	602.02
PM7_COSMO_Volue_cubic_ang	803.55
PM7_Electron_Affinity_ev	4.628
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	5.637
PM7_Global_Hardness_ev	2.8185
PM7_Global_Softness_ev	0.3547986517651233
PM7_Chemical_Potential_ev	-7.4465
PM7_Electronigativity_ev	7.4465
PM7_Back_Donation_Energy_ev	-0.704625
PM7_Electrophilicity_ev	9.836856883093844
OPENEYE_Name	[amino-[4-[3-[[(1~{R},2~{S})-1-[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propylcarbamoyl]phenyl]methylene]ammonium
SMILES	c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)c5ccc(cc5)C(=[NH2+])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(=[NH2])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)/p+1/fC34H37Cl2N6O5S/h39-40H,37-38H2/q+1
InChI_3D	1S/C34H37Cl2N6O5S/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,4-5,7,15-17,19,37-38H2,1-2H3,(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:m/CRV:48.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d22;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;s36;/rC:;.8707,-.4993,0;-12.2198,9.1085,0;-11.1963,10.5095,0;-11.4082,8.5155,0;-10.3847,9.9165,0;0,1.0089,0;-2.5934,4.5288,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;-12.1098,10.1025,0;-10.4865,8.9165,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5963,3.5236,0;-.8584,4.5237,0;-1.7303,3.0134,0;3.4848,1.0014,0;-12.9173,10.6924,0;-9.679,8.3266,0;-6.6634,3.9785,0;-5.4251,1.3336,0;-5.922,2.2031,0;-4.4466,1.5398,0;-5.2504,2.9461,0;2.5941,-2.2553,0;4.3535,1.4968,0;.0047,3.0185,0;-8.1712,6.1525,0;-8.9787,6.7424,0;-7.3638,5.5626,0;2.6125,1.5125,0;-13.8319,10.2881,0;-4.3343,2.5339,0;-12.8101,11.6866,0;-9.7862,7.3324,0;-6.5563,4.9727,0;-8.7644,8.7309,0;-7.578,3.5741,0;-3.9602,3.8977,0;-2.9704,2.1598,0;.8707,2.5185,0;-3.4653,3.0287,0;.0084,5.0224,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;-12.6774,8.907,0;-11.1435,11.0067,0;-11.4632,8.0186,0;-9.928,10.12,0;-.4338,1.2576,0;-3.0253,4.7807,0;-1.7229,5.5238,0;3.9121,-.2597,0;-5.8825,1.1318,0;-5.2718,.8577,0;-6.2555,2.5756,0;-6.3276,1.9107,0;-4.3962,1.0423,0;-3.9466,1.5369,0;-4.9989,3.3783,0;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;-.2453,2.5855,0;.2547,3.4515,0;-8.4662,5.7488,0;-7.8763,6.5563,0;-8.6837,7.1462,0;-9.2736,6.3387,0;-7.6587,5.1589,0;-7.0688,5.9664,0;-14.2356,10.583,0;-12.3528,11.8888,0;-13.2139,11.9816,0;-10.2435,7.1302,0;-6.099,5.1749,0;-13.8855,9.791,0;
Duplicates	DB05038_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05038_s0_p7.sdf