CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181214_s0_p0 (96851)

Formula C₃₀H₃₉N₇O₆

MW 593.68

InChIKey BTAKGODFEIZKSQ-INIPBJBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.2

logP 2.1222

PSA 204.11

MR 166.103

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.9732

PM7_Total_Energy_ev -7287.17473

PM7_Electronic_Energy_ev -81584.7639

PM7_Dipole_Debye 2.26693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 532.25

PM7_COSMO_Volue_cubic_ang 738.24

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.2835407524411258

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-[(6~{R})-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C=O)NC(=O)C(C(C)C)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(C(=O)O)Cc3ccccc3

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H]1CCN=C(N1)N)NC(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1

InChI 1/C30H39N7O6/c1-18(2)24(26(39)33-21(17-38)15-19-9-5-3-6-10-19)36-27(40)25(22-13-14-32-29(31)34-22)37-30(43)35-23(28(41)42)16-20-11-7-4-8-12-20/h3-12,17-18,21-25H,13-16H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(H3,31,32,34)(H2,35,37,43)/f/h33-37,41H,31H2

InChI_3D 1S/C30H39N7O6/c1-18(2)24(26(39)33-21(17-38)15-19-9-5-3-6-10-19)36-27(40)25(22-13-14-32-29(31)34-22)37-30(43)35-23(28(41)42)16-20-11-7-4-8-12-20/h3-12,17-18,21-25H,13-16H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(H3,31,32,34)(H2,35,37,43)/t21-,22+,23-,24-,25-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,19,20,24,25,14,30,11,12,26,21,29,28,27,16,15,17,13,18,33,31,34,32,37,35,36,38,40,39,41,43,42/E:(1,2)(5,6)(7,8)(9,10)(11,12)(41,42)/F:22,23,1,2,3,4,5,6,7,8,9,10,19,20,24,25,14,30,11,12,26,21,29,28,27,16,15,17,13,18,33,31,34,32,37,35,36,38,40,39,43,41,42/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;;;s11;s12;s14s24;s15s21;s16;s17s25;s22s23s28;d13s20;s13s21;s13;s16s26;s15s28;s18s27;s18s29;d14;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s33;s33;s34;s35;s36;s37;s43;/rC:-8.3938,-3.9108,0;2.5229,6.5391,0;-7.7518,-4.6774,0;-8.0563,-2.9694,0;2.7013,5.5551,0;1.5835,6.8821,0;-6.7622,-4.501,0;-7.0667,-2.7929,0;1.9325,4.9075,0;.8147,6.2344,0;-6.4146,-3.5578,0;.9853,5.2439,0;1.7348,1.0051,0;-4.2701,-4.1912,0;-2.7073,.5224,0;-3.8564,-1.578,0;-1.1886,4.7202,0;-1.1336,2.3266,0;;.8674,-.4976,0;0,1.0051,0;-5.192,.2154,0;-4.3831,1.3754,0;-5.4302,-3.3823,0;.2205,4.5996,0;-4.4457,-3.2067,0;-1.7228,.6979,0;-4.032,-.5935,0;-.5443,3.9554,0;-4.2075,.3909,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6212,-2.2223,0;-3.0475,-.418,0;-1.8984,1.6824,0;-1.3091,3.3111,0;-5.035,-4.8355,0;-3.3516,1.2872,0;-2.9161,-1.9182,0;-.8484,5.6605,0;-.1932,1.9864,0;-2.173,4.5446,0;-8.8861,-3.9985,0;2.9053,6.8612,0;-7.9225,-5.1474,0;-8.379,-2.5875,0;3.1717,5.3857,0;1.4964,7.3744,0;-6.4412,-4.8843,0;-6.898,-2.3223,0;2.0217,4.4155,0;.345,6.4059,0;-3.8,-4.3613,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.1728,1.4743,0;-5.2798,.7076,0;-5.1042,-.2769,0;-5.6842,.1276,0;-4.8753,1.2876,0;-3.8908,1.4632,0;-4.4708,1.8676,0;-5.3424,-3.8745,0;-5.5179,-2.8901,0;.5426,4.2172,0;-.1016,4.982,0;-3.9535,-3.119,0;-1.6351,.2057,0;-4.5242,-.6813,0;-.2222,3.573,0;-3.7153,.4787,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;-5.0914,-2.0522,0;-2.7254,-.8004,0;-2.3685,1.8525,0;-1.7793,3.4812,0;-2.4952,4.927,0;

Duplicates ChEBI181214_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.sdf

Formula	C₃₀H₃₉N₇O₆
MW	593.68
InChIKey	BTAKGODFEIZKSQ-INIPBJBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.2
logP	2.1222
PSA	204.11
MR	166.103
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.9732
PM7_Total_Energy_ev	-7287.17473
PM7_Electronic_Energy_ev	-81584.7639
PM7_Dipole_Debye	2.26693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	532.25
PM7_COSMO_Volue_cubic_ang	738.24
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.2835407524411258
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-[(6~{R})-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C=O)NC(=O)C(C(C)C)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(C(=O)O)Cc3ccccc3
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H]1CCN=C(N1)N)NC(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
InChI	1/C30H39N7O6/c1-18(2)24(26(39)33-21(17-38)15-19-9-5-3-6-10-19)36-27(40)25(22-13-14-32-29(31)34-22)37-30(43)35-23(28(41)42)16-20-11-7-4-8-12-20/h3-12,17-18,21-25H,13-16H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(H3,31,32,34)(H2,35,37,43)/f/h33-37,41H,31H2
InChI_3D	1S/C30H39N7O6/c1-18(2)24(26(39)33-21(17-38)15-19-9-5-3-6-10-19)36-27(40)25(22-13-14-32-29(31)34-22)37-30(43)35-23(28(41)42)16-20-11-7-4-8-12-20/h3-12,17-18,21-25H,13-16H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(H3,31,32,34)(H2,35,37,43)/t21-,22+,23-,24-,25-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,19,20,24,25,14,30,11,12,26,21,29,28,27,16,15,17,13,18,33,31,34,32,37,35,36,38,40,39,41,43,42/E:(1,2)(5,6)(7,8)(9,10)(11,12)(41,42)/F:22,23,1,2,3,4,5,6,7,8,9,10,19,20,24,25,14,30,11,12,26,21,29,28,27,16,15,17,13,18,33,31,34,32,37,35,36,38,40,39,43,41,42/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;;;s11;s12;s14s24;s15s21;s16;s17s25;s22s23s28;d13s20;s13s21;s13;s16s26;s15s28;s18s27;s18s29;d14;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s33;s33;s34;s35;s36;s37;s43;/rC:-8.3938,-3.9108,0;2.5229,6.5391,0;-7.7518,-4.6774,0;-8.0563,-2.9694,0;2.7013,5.5551,0;1.5835,6.8821,0;-6.7622,-4.501,0;-7.0667,-2.7929,0;1.9325,4.9075,0;.8147,6.2344,0;-6.4146,-3.5578,0;.9853,5.2439,0;1.7348,1.0051,0;-4.2701,-4.1912,0;-2.7073,.5224,0;-3.8564,-1.578,0;-1.1886,4.7202,0;-1.1336,2.3266,0;;.8674,-.4976,0;0,1.0051,0;-5.192,.2154,0;-4.3831,1.3754,0;-5.4302,-3.3823,0;.2205,4.5996,0;-4.4457,-3.2067,0;-1.7228,.6979,0;-4.032,-.5935,0;-.5443,3.9554,0;-4.2075,.3909,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6212,-2.2223,0;-3.0475,-.418,0;-1.8984,1.6824,0;-1.3091,3.3111,0;-5.035,-4.8355,0;-3.3516,1.2872,0;-2.9161,-1.9182,0;-.8484,5.6605,0;-.1932,1.9864,0;-2.173,4.5446,0;-8.8861,-3.9985,0;2.9053,6.8612,0;-7.9225,-5.1474,0;-8.379,-2.5875,0;3.1717,5.3857,0;1.4964,7.3744,0;-6.4412,-4.8843,0;-6.898,-2.3223,0;2.0217,4.4155,0;.345,6.4059,0;-3.8,-4.3613,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.1728,1.4743,0;-5.2798,.7076,0;-5.1042,-.2769,0;-5.6842,.1276,0;-4.8753,1.2876,0;-3.8908,1.4632,0;-4.4708,1.8676,0;-5.3424,-3.8745,0;-5.5179,-2.8901,0;.5426,4.2172,0;-.1016,4.982,0;-3.9535,-3.119,0;-1.6351,.2057,0;-4.5242,-.6813,0;-.2222,3.573,0;-3.7153,.4787,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;-5.0914,-2.0522,0;-2.7254,-.8004,0;-2.3685,1.8525,0;-1.7793,3.4812,0;-2.4952,4.927,0;
Duplicates	ChEBI181214_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p0.sdf