CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14879_t0 (12087)

Formula C₃₀H₃₄ClN₇O₁₀S₂

MW 752.21

InChIKey DBPPRLRVDVJOCL-OANLUBGINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 1.14

logP 2.4127

PSA 307.61

MR 191.398

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.4091

PM7_Total_Energy_ev -9016.47505

PM7_Electronic_Energy_ev -97336.94246

PM7_Dipole_Debye 17.14359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 625.77

PM7_COSMO_Volue_cubic_ang 815.16

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 3.440227776199943

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC(C(=O)O)(C)C)c5csc(n5)N)C(=O)[O-])Cl)O)O

Canonical_SMILES O=C1[C@@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O)C(=O)O

InChI 1/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/f/h33,35,39-40,46H,32H2

InChI_3D 1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t20-,26-/m1/s1

AuxInfo 1/2/N:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,43,46,47,49,48/E:(1,2)(3,4)(8,9)(44,45)(46,47)/F:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,46,43,47,49,48/E:(1,2)(3,4)(8,9)(44,45)/CRV:38+1,44-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;d10;;s4;s8;s10;s14;;s11;;s19;s19;s20;s12;s23;;;s11;;s28;s17s25s26;s8d9;w14;s10s12s24;s9;s13s28;s16s23;s21s22s27s29;s15;d12;d13;d15;d16;d17;s5;s6;s17;s30s32;s3s9;s18s24;s7;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;s44;s45;s46;/rC:4.7384,3.8653,0;5.1477,4.7777,0;-6.7373,.8999,0;3.7381,3.7659,0;4.567,5.5918,0;3.5667,5.4925,0;3.1472,4.579,0;-5.7429,1.0058,0;-6.0805,-.5805,0;-.8716,-.4998,0;;-2.7429,.0003,0;3.3288,2.8535,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;.0001,1.0055,0;2.3739,-3.0005,0;3.3275,-2.6945,0;1.7913,-2.1878,0;3.3336,-1.693,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;.8653,-.5013,0;3.505,1.1305,0;3.0957,.2181,0;-7.2429,3.6039,0;-5.3368,.0904,0;-5.7429,2.7379,0;-1.7375,.0003,0;-5.976,-1.575,0;3.9143,2.0429,0;-3.7429,1.0058,0;2.3795,-1.3786,0;-.0079,-2.0011,0;-3.45,-.7068,0;2.334,2.7518,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;4.9803,6.5024,0;2.986,6.3066,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.9499,-.0774,0;-.8713,1.5112,0;2.1521,4.4802,0;5.0305,3.4595,0;5.6453,4.8271,0;-7.0712,1.2721,0;.1718,1.4751,0;.4924,.9183,0;2.5752,-3.4582,0;1.9395,-3.2481,0;3.825,-2.6449,0;3.4293,-3.184,0;1.4183,-2.5208,0;1.4204,-1.8524,0;3.4399,-1.2044,0;3.8306,-1.7479,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;3.0488,1.3351,0;3.9612,.9258,0;3.5519,.0134,0;2.6395,.4227,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;4.4117,2.0938,0;-3.9929,.5728,0;4.6893,6.909,0;2.4883,6.2586,0;-8.9929,4.9029,0;

Duplicates DB14879_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.sdf

Formula	C₃₀H₃₄ClN₇O₁₀S₂
MW	752.21
InChIKey	DBPPRLRVDVJOCL-OANLUBGINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	1.14
logP	2.4127
PSA	307.61
MR	191.398
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.4091
PM7_Total_Energy_ev	-9016.47505
PM7_Electronic_Energy_ev	-97336.94246
PM7_Dipole_Debye	17.14359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	625.77
PM7_COSMO_Volue_cubic_ang	815.16
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	3.440227776199943
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC(C(=O)O)(C)C)c5csc(n5)N)C(=O)[O-])Cl)O)O
Canonical_SMILES	O=C1[C@@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O)C(=O)O
InChI	1/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/f/h33,35,39-40,46H,32H2
InChI_3D	1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t20-,26-/m1/s1
AuxInfo	1/2/N:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,43,46,47,49,48/E:(1,2)(3,4)(8,9)(44,45)(46,47)/F:25,26,19,20,1,2,28,21,22,29,27,18,3,11,4,8,5,7,14,23,10,6,13,16,12,24,15,17,9,30,50,34,35,31,36,32,33,37,44,45,40,42,39,38,41,46,43,47,49,48/E:(1,2)(3,4)(8,9)(44,45)/CRV:38+1,44-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;d10;;s4;s8;s10;s14;;s11;;s19;s19;s20;s12;s23;;;s11;;s28;s17s25s26;s8d9;w14;s10s12s24;s9;s13s28;s16s23;s21s22s27s29;s15;d12;d13;d15;d16;d17;s5;s6;s17;s30s32;s3s9;s18s24;s7;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;s44;s45;s46;/rC:4.7384,3.8653,0;5.1477,4.7777,0;-6.7373,.8999,0;3.7381,3.7659,0;4.567,5.5918,0;3.5667,5.4925,0;3.1472,4.579,0;-5.7429,1.0058,0;-6.0805,-.5805,0;-.8716,-.4998,0;;-2.7429,.0003,0;3.3288,2.8535,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;.0001,1.0055,0;2.3739,-3.0005,0;3.3275,-2.6945,0;1.7913,-2.1878,0;3.3336,-1.693,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;.8653,-.5013,0;3.505,1.1305,0;3.0957,.2181,0;-7.2429,3.6039,0;-5.3368,.0904,0;-5.7429,2.7379,0;-1.7375,.0003,0;-5.976,-1.575,0;3.9143,2.0429,0;-3.7429,1.0058,0;2.3795,-1.3786,0;-.0079,-2.0011,0;-3.45,-.7068,0;2.334,2.7518,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;4.9803,6.5024,0;2.986,6.3066,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.9499,-.0774,0;-.8713,1.5112,0;2.1521,4.4802,0;5.0305,3.4595,0;5.6453,4.8271,0;-7.0712,1.2721,0;.1718,1.4751,0;.4924,.9183,0;2.5752,-3.4582,0;1.9395,-3.2481,0;3.825,-2.6449,0;3.4293,-3.184,0;1.4183,-2.5208,0;1.4204,-1.8524,0;3.4399,-1.2044,0;3.8306,-1.7479,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;3.0488,1.3351,0;3.9612,.9258,0;3.5519,.0134,0;2.6395,.4227,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;4.4117,2.0938,0;-3.9929,.5728,0;4.6893,6.909,0;2.4883,6.2586,0;-8.9929,4.9029,0;
Duplicates	DB14879_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14879_t0.sdf