CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16070_p7 (12797)

Formula C₃₀H₄₃N₄O₈

MW 587.69

InChIKey GHYOCDFICYLMRF-FRIHTDKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.74

logP 1.7183

PSA 160.03

MR 157.187

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.28081

PM7_Total_Energy_ev -7365.2529

PM7_Electronic_Energy_ev -80057.76829

PM7_Dipole_Debye 21.23196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 538.68

PM7_COSMO_Volue_cubic_ang 737.55

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -7.6425

PM7_Electronigativity_ev 7.6425

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 8.17006661770877

OPENEYE_Name (2~{S},3~{R})-~{N}-[(1~{S})-1-(cyclopenten-1-ylmethyl)-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2~{S})-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide

SMILES c1cc(ccc1C(C(C(=O)NC(C(=O)C2(CO2)C)CC3=CCCC3)NC(=O)C(C)NC(=O)C[NH+]4CCOCC4)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC1=CCCC1)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O

InChI 1/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/fC30H43N4O8/h31-34H/q+1

InChI_3D 1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/t19-,23-,25-,26+,30+/m0/s1

AuxInfo 1/1/N:23,22,24,13,15,7,14,1,2,3,4,16,17,18,19,25,26,20,30,8,5,6,28,10,29,27,9,12,11,21,33,32,34,31,36,41,35,38,37,42,39,40/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s7;s8;s13s14;;;s16;s17;;s9s20;s21;;;s8;s10;s5;s9s25;s11s27;s12s23;s16s17s26;s11s28;s10s30;s12s29;d9;d10;d11;d12;s18s19;s20s21;s27;s6s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s33;s34;s41;s31;/rC:.2138,-8.8495,0;-.9001,-7.5194,0;-.5568,-9.4949,0;-1.6708,-8.1647,0;.0383,-7.865,0;-1.503,-9.1558,0;6.3458,-6.8994,0;5.374,-6.6575,0;3.074,-8.5836,0;2.6331,-2.6058,0;2.2137,-7.3476,0;2.1656,-4.9539,0;6.8782,-6.051,0;5.3065,-5.6597,0;6.2325,-5.2815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7452,-10.4355,0;3.2467,-9.5686,0;1.6015,-10.1649,0;3.6989,-3.6698,0;-2.097,-10.7828,0;4.6073,-7.2995,0;1.9911,-1.8392,0;.8049,-7.223,0;3.8407,-7.9416,0;1.5716,-6.5809,0;2.9322,-4.3119,0;.8675,-.4975,0;3.1986,-7.1749,0;2.2902,-3.5452,0;2.3383,-5.9389,0;2.1347,-8.2407,0;3.6181,-2.4331,0;1.8707,-8.287,0;1.2262,-4.611,0;.8675,1.5129,0;4.2486,-9.5692,0;.1629,-6.4563,0;-2.2697,-9.7978,0;.6838,-9.0203,0;-.9857,-7.0267,0;-.469,-9.9871,0;-2.1399,-7.9919,0;6.5327,-7.3631,0;7.2257,-5.6915,0;7.2718,-6.3593,0;4.8141,-5.7464,0;5.1679,-5.1793,0;5.9967,-4.8406,0;6.6467,-5.0014,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3616,-10.7561,0;4.1275,-10.7578,0;1.4311,-9.6949,0;1.7718,-10.635,0;1.1314,-10.3353,0;3.3779,-3.2865,0;4.0199,-4.0531,0;4.0822,-3.3488,0;-1.6045,-10.6965,0;-2.5895,-10.8692,0;-2.0106,-11.2753,0;4.9284,-7.6828,0;4.2863,-6.9162,0;2.3744,-1.5181,0;1.6077,-2.1602,0;1.126,-7.6063,0;4.1617,-8.3249,0;1.2506,-6.1976,0;3.2533,-4.6952,0;3.3701,-6.7052,0;1.7977,-3.6315,0;2.808,-6.1103,0;.3344,-5.9866,0;.5465,-.8808,0;

Duplicates DB16070_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.sdf

Formula	C₃₀H₄₃N₄O₈
MW	587.69
InChIKey	GHYOCDFICYLMRF-FRIHTDKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.74
logP	1.7183
PSA	160.03
MR	157.187
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.28081
PM7_Total_Energy_ev	-7365.2529
PM7_Electronic_Energy_ev	-80057.76829
PM7_Dipole_Debye	21.23196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	538.68
PM7_COSMO_Volue_cubic_ang	737.55
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-7.6425
PM7_Electronigativity_ev	7.6425
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	8.17006661770877
OPENEYE_Name	(2~{S},3~{R})-~{N}-[(1~{S})-1-(cyclopenten-1-ylmethyl)-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2~{S})-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
SMILES	c1cc(ccc1C(C(C(=O)NC(C(=O)C2(CO2)C)CC3=CCCC3)NC(=O)C(C)NC(=O)C[NH+]4CCOCC4)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC1=CCCC1)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O
InChI	1/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/fC30H43N4O8/h31-34H/q+1
InChI_3D	1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/t19-,23-,25-,26+,30+/m0/s1
AuxInfo	1/1/N:23,22,24,13,15,7,14,1,2,3,4,16,17,18,19,25,26,20,30,8,5,6,28,10,29,27,9,12,11,21,33,32,34,31,36,41,35,38,37,42,39,40/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s7;s8;s13s14;;;s16;s17;;s9s20;s21;;;s8;s10;s5;s9s25;s11s27;s12s23;s16s17s26;s11s28;s10s30;s12s29;d9;d10;d11;d12;s18s19;s20s21;s27;s6s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s33;s34;s41;s31;/rC:.2138,-8.8495,0;-.9001,-7.5194,0;-.5568,-9.4949,0;-1.6708,-8.1647,0;.0383,-7.865,0;-1.503,-9.1558,0;6.3458,-6.8994,0;5.374,-6.6575,0;3.074,-8.5836,0;2.6331,-2.6058,0;2.2137,-7.3476,0;2.1656,-4.9539,0;6.8782,-6.051,0;5.3065,-5.6597,0;6.2325,-5.2815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7452,-10.4355,0;3.2467,-9.5686,0;1.6015,-10.1649,0;3.6989,-3.6698,0;-2.097,-10.7828,0;4.6073,-7.2995,0;1.9911,-1.8392,0;.8049,-7.223,0;3.8407,-7.9416,0;1.5716,-6.5809,0;2.9322,-4.3119,0;.8675,-.4975,0;3.1986,-7.1749,0;2.2902,-3.5452,0;2.3383,-5.9389,0;2.1347,-8.2407,0;3.6181,-2.4331,0;1.8707,-8.287,0;1.2262,-4.611,0;.8675,1.5129,0;4.2486,-9.5692,0;.1629,-6.4563,0;-2.2697,-9.7978,0;.6838,-9.0203,0;-.9857,-7.0267,0;-.469,-9.9871,0;-2.1399,-7.9919,0;6.5327,-7.3631,0;7.2257,-5.6915,0;7.2718,-6.3593,0;4.8141,-5.7464,0;5.1679,-5.1793,0;5.9967,-4.8406,0;6.6467,-5.0014,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3616,-10.7561,0;4.1275,-10.7578,0;1.4311,-9.6949,0;1.7718,-10.635,0;1.1314,-10.3353,0;3.3779,-3.2865,0;4.0199,-4.0531,0;4.0822,-3.3488,0;-1.6045,-10.6965,0;-2.5895,-10.8692,0;-2.0106,-11.2753,0;4.9284,-7.6828,0;4.2863,-6.9162,0;2.3744,-1.5181,0;1.6077,-2.1602,0;1.126,-7.6063,0;4.1617,-8.3249,0;1.2506,-6.1976,0;3.2533,-4.6952,0;3.3701,-6.7052,0;1.7977,-3.6315,0;2.808,-6.1103,0;.3344,-5.9866,0;.5465,-.8808,0;
Duplicates	DB16070_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p7.sdf