CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01678 (1913)

Formula C₃₁H₃₄N₃O₈P

MW 607.6

InChIKey SAFPHFWYRLLBFO-MYERUHTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.08

logP 4.102

PSA 172.15

MR 163.168

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.44663

PM7_Total_Energy_ev -7367.03082

PM7_Electronic_Energy_ev -76798.21183

PM7_Dipole_Debye 9.39048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 535.47

PM7_COSMO_Volue_cubic_ang 721.47

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.2985537074657185

OPENEYE_Name [4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl] dihydrogen phosphate

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C=O)OP(=O)(O)O)NC(=O)C

Canonical_SMILES O=Cc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C

InChI 1/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/f/h32-33,39-40H

InChI_3D 1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1

AuxInfo 1/1/N:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,12,29,30,20,21,16,17,13,14,15,27,31,18,22,19,34,33,32,36,37,38,35,39,40,41,42,43/E:(3,4)(7,8)(10,11)(13,14)(39,40,41)/F:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,12,29,30,20,21,16,17,13,14,15,27,31,18,22,19,34,33,32,36,37,38,35,40,41,39,42,43/E:(3,4)(7,8)(10,11)(13,14)(39,40)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;s23;s23;s24;s19s25;s21;s17;s16;s22s29;s19s26s30;s22s27;s21s31;d19;d20;d21;d22;;;;s18;d39s40s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s33;s34;s40;s41;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.5176,1.7111,0;-6.8336,-.269,0;-.4253,7.2113,0;-.437,6.2113,0;-7.6131,.3657,0;-.4606,4.2011,0;-5.9,.0895,0;-7.459,1.3589,0;-1.3907,1.7794,0;-8.5465,.0071,0;-3.7328,-2.792,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-8.7027,-.9807,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.4978,4.4384,0;-9.6442,3.6103,0;-7.6697,3.2921,0;-8.816,2.4639,0;-8.6569,3.4512,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.4366,2.2045,0;-6.9124,-.7628,0;-8.9352,.3216,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-9.8221,4.0775,0;-7.354,3.6798,0;

Duplicates DB01678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.sdf

Formula	C₃₁H₃₄N₃O₈P
MW	607.6
InChIKey	SAFPHFWYRLLBFO-MYERUHTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.08
logP	4.102
PSA	172.15
MR	163.168
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.44663
PM7_Total_Energy_ev	-7367.03082
PM7_Electronic_Energy_ev	-76798.21183
PM7_Dipole_Debye	9.39048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	535.47
PM7_COSMO_Volue_cubic_ang	721.47
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.2985537074657185
OPENEYE_Name	[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl] dihydrogen phosphate
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C=O)OP(=O)(O)O)NC(=O)C
Canonical_SMILES	O=Cc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
InChI	1/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/f/h32-33,39-40H
InChI_3D	1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
AuxInfo	1/1/N:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,12,29,30,20,21,16,17,13,14,15,27,31,18,22,19,34,33,32,36,37,38,35,39,40,41,42,43/E:(3,4)(7,8)(10,11)(13,14)(39,40,41)/F:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,12,29,30,20,21,16,17,13,14,15,27,31,18,22,19,34,33,32,36,37,38,35,40,41,39,42,43/E:(3,4)(7,8)(10,11)(13,14)(39,40)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;s23;s23;s24;s19s25;s21;s17;s16;s22s29;s19s26s30;s22s27;s21s31;d19;d20;d21;d22;;;;s18;d39s40s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s33;s34;s40;s41;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.5176,1.7111,0;-6.8336,-.269,0;-.4253,7.2113,0;-.437,6.2113,0;-7.6131,.3657,0;-.4606,4.2011,0;-5.9,.0895,0;-7.459,1.3589,0;-1.3907,1.7794,0;-8.5465,.0071,0;-3.7328,-2.792,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-8.7027,-.9807,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.4978,4.4384,0;-9.6442,3.6103,0;-7.6697,3.2921,0;-8.816,2.4639,0;-8.6569,3.4512,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.4366,2.2045,0;-6.9124,-.7628,0;-8.9352,.3216,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-9.8221,4.0775,0;-7.354,3.6798,0;
Duplicates	DB01678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01678.sdf