CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4823_p0 (1993)

Formula C₃₀H₃₇N₅O₅

MW 547.65

InChIKey NESVMZOPWPCFAU-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.77

logP 1.9988

PSA 118.21

MR 160.276

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.87614

PM7_Total_Energy_ev -6592.07028

PM7_Electronic_Energy_ev -71152.92616

PM7_Dipole_Debye 5.05058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 512.41

PM7_COSMO_Volue_cubic_ang 656.26

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.4074181348142476

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isobutyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)CC(C)C)C

Canonical_SMILES CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C

InChI 1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/f/h32H

InChI_3D 1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

AuxInfo 1/1/N:26,27,25,28,1,15,2,3,16,17,29,9,14,4,18,30,7,19,6,10,8,20,21,22,5,13,11,12,23,24,31,35,34,32,33,38,36,37,40,39/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;s23;;;;s21;s26s27s29;s4s8;s11s17s22;s12s21s24;s18s20s28;s13s23;d11;d12;d13;s23s24;s24;s1;s2;s3;s4;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;s40;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-4.8152,4.1715,0;-2.5741,2.6319,0;-.3457,1.9656,0;2.66,-.5097,0;-3.888,6.6275,0;-3.0524,6.0628,0;-4.683,6.0072,0;;0,1.0273,0;1.7746,0,0;-4.2816,3.316,0;-3.3312,5.0939,0;-1.6769,3.0737,0;-2.8058,4.2332,0;-.7076,3.3196,0;-4.8487,1.153,0;-3.6643,.3802,0;.8863,-1.5084,0;-4.0758,2.3374,0;-3.8701,1.3588,0;5.3118,1.0353,0;-4.339,5.0595,0;-3.2717,3.3484,0;.8866,-.5084,0;-1.3312,2.1354,0;-5.8147,4.1388,0;-2.7439,1.6464,0;.294,2.7342,0;-1.8202,4.0635,0;-2.2439,5.0604,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.235,6.9874,0;-3.5662,7.0102,0;-2.8173,6.5041,0;-2.589,5.8751,0;-5.1326,5.7884,0;-4.9476,6.4315,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9395,0;2.2073,.2505,0;-4.7455,3.1294,0;-3.5684,4.6537,0;-.8306,3.8042,0;-.223,3.4425,0;-.5847,2.8349,0;-4.9515,1.6423,0;-4.7458,.6637,0;-5.338,1.0501,0;-3.175,.4831,0;-3.5614,-.1091,0;-4.1536,.2773,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5651,2.2345,0;-3.5865,2.4403,0;-3.3808,1.4617,0;5.7419,1.2903,0;-1.6511,1.7511,0;-1.7453,5.0239,0;

Duplicates ChEBI4823_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.sdf

Formula	C₃₀H₃₇N₅O₅
MW	547.65
InChIKey	NESVMZOPWPCFAU-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.77
logP	1.9988
PSA	118.21
MR	160.276
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.87614
PM7_Total_Energy_ev	-6592.07028
PM7_Electronic_Energy_ev	-71152.92616
PM7_Dipole_Debye	5.05058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	512.41
PM7_COSMO_Volue_cubic_ang	656.26
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.4074181348142476
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isobutyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)CC(C)C)C
Canonical_SMILES	CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C
InChI	1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/f/h32H
InChI_3D	1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
AuxInfo	1/1/N:26,27,25,28,1,15,2,3,16,17,29,9,14,4,18,30,7,19,6,10,8,20,21,22,5,13,11,12,23,24,31,35,34,32,33,38,36,37,40,39/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;s23;;;;s21;s26s27s29;s4s8;s11s17s22;s12s21s24;s18s20s28;s13s23;d11;d12;d13;s23s24;s24;s1;s2;s3;s4;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;s40;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-4.8152,4.1715,0;-2.5741,2.6319,0;-.3457,1.9656,0;2.66,-.5097,0;-3.888,6.6275,0;-3.0524,6.0628,0;-4.683,6.0072,0;;0,1.0273,0;1.7746,0,0;-4.2816,3.316,0;-3.3312,5.0939,0;-1.6769,3.0737,0;-2.8058,4.2332,0;-.7076,3.3196,0;-4.8487,1.153,0;-3.6643,.3802,0;.8863,-1.5084,0;-4.0758,2.3374,0;-3.8701,1.3588,0;5.3118,1.0353,0;-4.339,5.0595,0;-3.2717,3.3484,0;.8866,-.5084,0;-1.3312,2.1354,0;-5.8147,4.1388,0;-2.7439,1.6464,0;.294,2.7342,0;-1.8202,4.0635,0;-2.2439,5.0604,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.235,6.9874,0;-3.5662,7.0102,0;-2.8173,6.5041,0;-2.589,5.8751,0;-5.1326,5.7884,0;-4.9476,6.4315,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9395,0;2.2073,.2505,0;-4.7455,3.1294,0;-3.5684,4.6537,0;-.8306,3.8042,0;-.223,3.4425,0;-.5847,2.8349,0;-4.9515,1.6423,0;-4.7458,.6637,0;-5.338,1.0501,0;-3.175,.4831,0;-3.5614,-.1091,0;-4.1536,.2773,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5651,2.2345,0;-3.5865,2.4403,0;-3.3808,1.4617,0;5.7419,1.2903,0;-1.6511,1.7511,0;-1.7453,5.0239,0;
Duplicates	ChEBI4823_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4823_p0.sdf