CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01834_p7 (2070)

Formula C₂₄H₂₆N₃O₇S

MW 500.55

InChIKey JNNIZILNBMPOAC-ZYIKDMAVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.79

logP 1.1176

PSA 205.97

MR 130.031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.13907

PM7_Total_Energy_ev -6104.44153

PM7_Electronic_Energy_ev -58668.7781

PM7_Dipole_Debye 3.50366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.127

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 422.04

PM7_COSMO_Volue_cubic_ang 566.68

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 6.127

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -2.497

PM7_Electronigativity_ev 2.497

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 0.8588166666666667

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(9~{R},10~{R})-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)c2ccccc2c2c1cccc2)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/p-1/fC24H26N3O7S/h25-27H/q-1

InChI_3D 1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/p+1/t17-,18-,21+,22+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,21,19,20,22,9,10,11,12,24,23,13,15,17,18,14,16,25,26,27,28,30,32,34,29,31,33,35/E:(29,30)(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;;s11;s12s17;s13;s15;s19;;s14s22;s16s21;s24;s14s20;s13s23;d13;d14;d15;d16;s15;s16;s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s27;s34;s25;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;3.7194,6.5368,0;1.4038,5.257,0;-1.2073,5.6839,0;6.846,6.0633,0;2.0203,1.7335,0;3.0288,1.7326,0;4.7047,6.7074,0;-.222,5.8545,0;5.6901,6.878,0;2.5597,4.4423,0;2.3891,5.4276,0;6.6754,7.0486,0;7.6608,7.2192,0;.7634,6.0251,0;3.3744,5.5982,0;3.079,7.3049,0;1.0588,4.3184,0;-1.5523,4.7453,0;6.078,5.4229,0;-1.8477,6.452,0;7.7846,5.7183,0;1.082,2.0793,0;2.7303,3.4569,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;2.1083,2.2257,0;3.4995,1.9011,0;4.6194,7.2001,0;4.79,6.2148,0;-.1367,5.3618,0;-.3073,6.3472,0;5.6048,7.3707,0;5.7754,6.3853,0;3.0524,4.5276,0;2.067,4.357,0;2.3038,5.9203,0;6.5901,7.5413,0;7.5755,7.7119,0;7.746,6.7265,0;.9358,6.4944,0;3.6946,5.2142,0;.9971,2.572,0;8.1534,7.3045,0;

Duplicates DB01834_p7;DB04187_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.sdf

Formula	C₂₄H₂₆N₃O₇S
MW	500.55
InChIKey	JNNIZILNBMPOAC-ZYIKDMAVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.79
logP	1.1176
PSA	205.97
MR	130.031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.13907
PM7_Total_Energy_ev	-6104.44153
PM7_Electronic_Energy_ev	-58668.7781
PM7_Dipole_Debye	3.50366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.127
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	422.04
PM7_COSMO_Volue_cubic_ang	566.68
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	6.127
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-2.497
PM7_Electronigativity_ev	2.497
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	0.8588166666666667
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(9~{R},10~{R})-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)c2ccccc2c2c1cccc2)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/p-1/fC24H26N3O7S/h25-27H/q-1
InChI_3D	1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/p+1/t17-,18-,21+,22+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,21,19,20,22,9,10,11,12,24,23,13,15,17,18,14,16,25,26,27,28,30,32,34,29,31,33,35/E:(29,30)(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;;s11;s12s17;s13;s15;s19;;s14s22;s16s21;s24;s14s20;s13s23;d13;d14;d15;d16;s15;s16;s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s27;s34;s25;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;3.7194,6.5368,0;1.4038,5.257,0;-1.2073,5.6839,0;6.846,6.0633,0;2.0203,1.7335,0;3.0288,1.7326,0;4.7047,6.7074,0;-.222,5.8545,0;5.6901,6.878,0;2.5597,4.4423,0;2.3891,5.4276,0;6.6754,7.0486,0;7.6608,7.2192,0;.7634,6.0251,0;3.3744,5.5982,0;3.079,7.3049,0;1.0588,4.3184,0;-1.5523,4.7453,0;6.078,5.4229,0;-1.8477,6.452,0;7.7846,5.7183,0;1.082,2.0793,0;2.7303,3.4569,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;2.1083,2.2257,0;3.4995,1.9011,0;4.6194,7.2001,0;4.79,6.2148,0;-.1367,5.3618,0;-.3073,6.3472,0;5.6048,7.3707,0;5.7754,6.3853,0;3.0524,4.5276,0;2.067,4.357,0;2.3038,5.9203,0;6.5901,7.5413,0;7.5755,7.7119,0;7.746,6.7265,0;.9358,6.4944,0;3.6946,5.2142,0;.9971,2.572,0;8.1534,7.3045,0;
Duplicates	DB01834_p7;DB04187_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01834_p7.sdf