CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04495 (4802)

Formula C₃₀H₃₄N₃O₇P

MW 579.59

InChIKey GGPXNASQNUOIPB-GKOFQJGTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 4.2895

PSA 155.08

MR 157.781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.97101

PM7_Total_Energy_ev -6949.1541

PM7_Electronic_Energy_ev -71269.2497

PM7_Dipole_Debye 6.42366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 515.23

PM7_COSMO_Volue_cubic_ang 688.81

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.862486722593667

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

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(cc4)OP(=O)(O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O

InChI 1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/f/h31-32,37-38H

InChI_3D 1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,33,32,31,35,36,34,37,38,39,40,41/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(37,38,39)/F:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,33,32,31,35,36,34,38,39,37,40,41/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;;s22;s22;s23;s19s24;s20;s16;s17;s21s28;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;s18;d37s38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s38;s39;/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;-6.8336,-.269,0;-6.5176,1.7111,0;-7.6131,.3657,0;-.4253,7.2113,0;-.437,6.2113,0;-5.9,.0895,0;-.4606,4.2011,0;-7.459,1.3589,0;-1.3907,1.7794,0;-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;-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;-6.9124,-.7628,0;-6.4366,2.2045,0;-8.0798,.1864,0;.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 DB04495

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.sdf

Formula	C₃₀H₃₄N₃O₇P
MW	579.59
InChIKey	GGPXNASQNUOIPB-GKOFQJGTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	4.2895
PSA	155.08
MR	157.781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.97101
PM7_Total_Energy_ev	-6949.1541
PM7_Electronic_Energy_ev	-71269.2497
PM7_Dipole_Debye	6.42366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	515.23
PM7_COSMO_Volue_cubic_ang	688.81
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.862486722593667
OPENEYE_Name	[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl] dihydrogen phosphate
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(cc4)OP(=O)(O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O
InChI	1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/f/h31-32,37-38H
InChI_3D	1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,33,32,31,35,36,34,37,38,39,40,41/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(37,38,39)/F:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,33,32,31,35,36,34,38,39,37,40,41/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;;s22;s22;s23;s19s24;s20;s16;s17;s21s28;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;s18;d37s38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s38;s39;/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;-6.8336,-.269,0;-6.5176,1.7111,0;-7.6131,.3657,0;-.4253,7.2113,0;-.437,6.2113,0;-5.9,.0895,0;-.4606,4.2011,0;-7.459,1.3589,0;-1.3907,1.7794,0;-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;-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;-6.9124,-.7628,0;-6.4366,2.2045,0;-8.0798,.1864,0;.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	DB04495
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04495.sdf