CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34374_s0_p0 (10904)

Formula C₃₀H₂₉N₃O₇S

MW 575.64

InChIKey PZXCOGFLSNREMF-KVTMOWKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -1.92

logP 4.3273

PSA 204.35

MR 155.855

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.36017

PM7_Total_Energy_ev -6880.00835

PM7_Electronic_Energy_ev -70517.86155

PM7_Dipole_Debye 5.16367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 496.5

PM7_COSMO_Volue_cubic_ang 665.63

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 3.1482544887080937

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(4~{R},5~{S})-4-hydroxy-4,5-dihydrobenzo[a]pyren-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C(C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@H](O)c2cccc3c2c2c1cc1ccccc1c2cc3)CC[C@@H](C(=O)O)N

InChI 1/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/f/h32-33,35,39H

InChI_3D 1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27+,28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,38,36,40,35,39,37,41/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;;;;;s17;s18s23;s19;s21;s25;;s20s28;s22s27;s30;s20s26;s19s29;d19;d20;d21;d22;s21;s22;s23;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s38;s39;s40;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;3.4625,3.0297,0;2.6009,2.5193,0;6.1038,1.5444,0;2.6168,-.4964,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;5.2324,1.0319,0;3.4878,.0101,0;5.0875,-3.6595,0;7.554,-2.7024,0;10.0206,-1.7452,0;3.447,-6.363,0;5.239,.0208,0;4.3653,-.49,0;4.325,-4.3065,0;9.2581,-2.3922,0;3.5625,-4.9535,0;6.1445,-2.5869,0;6.7915,-3.3494,0;2.8,-5.6005,0;2.0375,-6.2475,0;8.4956,-3.0392,0;6.029,-3.9964,0;4.9084,-2.6757,0;7.375,-1.7185,0;9.8415,-.7614,0;4.4308,-6.1839,0;10.9621,-2.0821,0;3.1101,-7.3045,0;6.2227,.2005,0;5.4975,-1.8244,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;3.457,3.5297,0;2.1654,2.7649,0;6.5388,1.2979,0;2.6181,-.9964,0;5.4127,-.448,0;4.046,-.8748,0;4.0015,-3.9253,0;4.6485,-4.6878,0;8.9346,-2.011,0;9.5816,-2.7735,0;3.239,-4.5722,0;3.886,-5.3347,0;6.5258,-2.2634,0;5.7633,-2.9104,0;7.115,-3.7306,0;2.4765,-5.2192,0;1.5667,-6.079,0;2.127,-6.7394,0;8.5851,-3.5311,0;6.1185,-4.4883,0;11.3434,-1.7586,0;3.4336,-7.6858,0;6.5465,-.1805,0;

Duplicates ChEBI34374_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.sdf

Formula	C₃₀H₂₉N₃O₇S
MW	575.64
InChIKey	PZXCOGFLSNREMF-KVTMOWKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-1.92
logP	4.3273
PSA	204.35
MR	155.855
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.36017
PM7_Total_Energy_ev	-6880.00835
PM7_Electronic_Energy_ev	-70517.86155
PM7_Dipole_Debye	5.16367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	496.5
PM7_COSMO_Volue_cubic_ang	665.63
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	3.1482544887080937
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(4~{R},5~{S})-4-hydroxy-4,5-dihydrobenzo[a]pyren-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C(C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@H](O)c2cccc3c2c2c1cc1ccccc1c2cc3)CC[C@@H](C(=O)O)N
InChI	1/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/f/h32-33,35,39H
InChI_3D	1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27+,28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,38,36,40,35,39,37,41/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;;;;;s17;s18s23;s19;s21;s25;;s20s28;s22s27;s30;s20s26;s19s29;d19;d20;d21;d22;s21;s22;s23;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s38;s39;s40;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;3.4625,3.0297,0;2.6009,2.5193,0;6.1038,1.5444,0;2.6168,-.4964,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;5.2324,1.0319,0;3.4878,.0101,0;5.0875,-3.6595,0;7.554,-2.7024,0;10.0206,-1.7452,0;3.447,-6.363,0;5.239,.0208,0;4.3653,-.49,0;4.325,-4.3065,0;9.2581,-2.3922,0;3.5625,-4.9535,0;6.1445,-2.5869,0;6.7915,-3.3494,0;2.8,-5.6005,0;2.0375,-6.2475,0;8.4956,-3.0392,0;6.029,-3.9964,0;4.9084,-2.6757,0;7.375,-1.7185,0;9.8415,-.7614,0;4.4308,-6.1839,0;10.9621,-2.0821,0;3.1101,-7.3045,0;6.2227,.2005,0;5.4975,-1.8244,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;3.457,3.5297,0;2.1654,2.7649,0;6.5388,1.2979,0;2.6181,-.9964,0;5.4127,-.448,0;4.046,-.8748,0;4.0015,-3.9253,0;4.6485,-4.6878,0;8.9346,-2.011,0;9.5816,-2.7735,0;3.239,-4.5722,0;3.886,-5.3347,0;6.5258,-2.2634,0;5.7633,-2.9104,0;7.115,-3.7306,0;2.4765,-5.2192,0;1.5667,-6.079,0;2.127,-6.7394,0;8.5851,-3.5311,0;6.1185,-4.4883,0;11.3434,-1.7586,0;3.4336,-7.6858,0;6.5465,-.1805,0;
Duplicates	ChEBI34374_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p0.sdf