CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181214_s0_p7 (96852)

Formula C₃₀H₃₉N₇O₆

MW 593.68

InChIKey BTAKGODFEIZKSQ-JACJWPTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 85

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 0.51

logP 2.3364

PSA 215.6

MR 167.065

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.9038

PM7_Total_Energy_ev -7286.96568

PM7_Electronic_Energy_ev -81478.09957

PM7_Dipole_Debye 8.2572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 527.64

PM7_COSMO_Volue_cubic_ang 726.72

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.267234201183432

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

SMILES c1ccc(cc1)CC(C=O)NC(=O)C(C(C)C)NC(=O)C(C2CC[NH+]=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]1CC[NH]=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/h32-37H,31H2

InChI_3D 1S/C30H40N7O6/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/h3-12,17-18,21-25,32,34H,13-16,31H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(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:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:5.4746,-8.5434,0;-5.1883,-1.0625,0;4.4901,-8.719,0;5.8203,-7.605,0;-4.4235,-.4182,0;-5.0184,-2.048,0;3.8447,-7.9484,0;5.1748,-6.8344,0;-3.4792,-.7628,0;-4.0741,-2.3927,0;4.1838,-7.0022,0;-3.2997,-1.7518,0;1.7348,1.0051,0;2.133,-6.111,0;2.6331,-2.6059,0;3.4935,-3.8418,0;-1.7639,-3.377,0;.285,-2.1384,0;;0,1.0051,0;.8674,-.4976,0;5.6689,-3.3243,0;5.7934,-1.9156,0;3.5417,-6.2355,0;-2.3604,-2.0947,0;2.8996,-5.4689,0;1.991,-1.8392,0;4.2602,-3.1997,0;-1.421,-2.4376,0;5.0268,-2.5577,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;3.6663,-4.8268,0;3.6181,-2.4331,0;1.2244,-2.4813,0;-.4816,-2.7805,0;2.3057,-7.0959,0;2.2902,-3.5452,0;2.5542,-3.4989,0;-2.7488,-3.5497,0;.1123,-1.1534,0;-1.1218,-4.1436,0;5.7957,-8.9267,0;-5.658,-.891,0;4.3194,-9.1889,0;6.3129,-7.5193,0;-4.5106,.0742,0;-5.4022,-2.3685,0;3.3525,-8.0362,0;5.3477,-6.3652,0;-3.0968,-.4407,0;-3.9892,-2.8854,0;1.6633,-5.9395,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;6.0522,-3.0033,0;5.2856,-3.6453,0;5.9899,-3.7076,0;6.1145,-2.2989,0;5.4724,-1.5323,0;6.1768,-1.5945,0;3.1584,-6.5566,0;3.925,-5.9145,0;-2.1889,-1.625,0;-2.5318,-2.5644,0;2.5786,-5.0856,0;2.3744,-1.5182,0;4.5812,-3.5831,0;-1.2495,-1.9679,0;4.7058,-2.1743,0;2.1675,-.2506,0;3.2543,2.3757,0;3.6852,1.6245,0;4.136,-4.9982,0;3.7895,-1.9634,0;1.3108,-2.9738,0;-.3952,-3.273,0;.8674,2.0126,0;

Duplicates ChEBI181214_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.sdf

Formula	C₃₀H₃₉N₇O₆
MW	593.68
InChIKey	BTAKGODFEIZKSQ-JACJWPTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	85
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	0.51
logP	2.3364
PSA	215.6
MR	167.065
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.9038
PM7_Total_Energy_ev	-7286.96568
PM7_Electronic_Energy_ev	-81478.09957
PM7_Dipole_Debye	8.2572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	527.64
PM7_COSMO_Volue_cubic_ang	726.72
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.267234201183432
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-[(6~{R})-2-amino-1,4,5,6-tetrahydropyrimidin-3-ium-6-yl]-2-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C=O)NC(=O)C(C(C)C)NC(=O)C(C2CC[NH+]=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]1CC[NH]=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/h32-37H,31H2
InChI_3D	1S/C30H40N7O6/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/h3-12,17-18,21-25,32,34H,13-16,31H2,1-2H3,(H,33,39)(H,36,40)(H,41,42)(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:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:5.4746,-8.5434,0;-5.1883,-1.0625,0;4.4901,-8.719,0;5.8203,-7.605,0;-4.4235,-.4182,0;-5.0184,-2.048,0;3.8447,-7.9484,0;5.1748,-6.8344,0;-3.4792,-.7628,0;-4.0741,-2.3927,0;4.1838,-7.0022,0;-3.2997,-1.7518,0;1.7348,1.0051,0;2.133,-6.111,0;2.6331,-2.6059,0;3.4935,-3.8418,0;-1.7639,-3.377,0;.285,-2.1384,0;;0,1.0051,0;.8674,-.4976,0;5.6689,-3.3243,0;5.7934,-1.9156,0;3.5417,-6.2355,0;-2.3604,-2.0947,0;2.8996,-5.4689,0;1.991,-1.8392,0;4.2602,-3.1997,0;-1.421,-2.4376,0;5.0268,-2.5577,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;3.6663,-4.8268,0;3.6181,-2.4331,0;1.2244,-2.4813,0;-.4816,-2.7805,0;2.3057,-7.0959,0;2.2902,-3.5452,0;2.5542,-3.4989,0;-2.7488,-3.5497,0;.1123,-1.1534,0;-1.1218,-4.1436,0;5.7957,-8.9267,0;-5.658,-.891,0;4.3194,-9.1889,0;6.3129,-7.5193,0;-4.5106,.0742,0;-5.4022,-2.3685,0;3.3525,-8.0362,0;5.3477,-6.3652,0;-3.0968,-.4407,0;-3.9892,-2.8854,0;1.6633,-5.9395,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;6.0522,-3.0033,0;5.2856,-3.6453,0;5.9899,-3.7076,0;6.1145,-2.2989,0;5.4724,-1.5323,0;6.1768,-1.5945,0;3.1584,-6.5566,0;3.925,-5.9145,0;-2.1889,-1.625,0;-2.5318,-2.5644,0;2.5786,-5.0856,0;2.3744,-1.5182,0;4.5812,-3.5831,0;-1.2495,-1.9679,0;4.7058,-2.1743,0;2.1675,-.2506,0;3.2543,2.3757,0;3.6852,1.6245,0;4.136,-4.9982,0;3.7895,-1.9634,0;1.3108,-2.9738,0;-.3952,-3.273,0;.8674,2.0126,0;
Duplicates	ChEBI181214_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181214_s0_p7.sdf