CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34479_s0_p0 (10991)

Formula C₃₀H₂₉N₃O₇S

MW 575.64

InChIKey GODDWIDSELPRPA-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 -1.87

logP 4.1058

PSA 204.35

MR 156.973

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.31489

PM7_Total_Energy_ev -6879.52803

PM7_Electronic_Energy_ev -70202.71954

PM7_Dipole_Debye 4.12781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 484.56

PM7_COSMO_Volue_cubic_ang 678.8

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 6.481

PM7_Global_Hardness_ev 3.2405

PM7_Global_Softness_ev 0.3085943527233452

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.810125

PM7_Electrophilicity_ev 3.381645155068662

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(7~{R},8~{R})-7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC(C4O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)ccc2

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,17,27,18,25,8,26,28,9,10,11,15,12,16,30,29,24,19,21,13,14,23,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:1,2,3,4,6,5,7,17,27,18,25,8,26,28,9,10,11,15,12,16,30,29,24,19,21,13,14,23,20,22,31,32,33,34,38,36,40,35,39,37,41/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;;;;;s16;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;s17;s18;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s38;s39;s40;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;1.744,.0051,0;.87,1.5131,0;.0015,1.0096,0;-2.3974,-2.1954,0;-1.6277,-4.4624,0;-1.6707,-7.1078,0;-4.8731,-.2279,0;.8722,-.5039,0;;-3.3369,-1.8527,0;-1.3281,-6.1684,0;-4.2763,-1.51,0;-.9423,-2.5835,0;-1.285,-3.523,0;-5.2158,-1.1674,0;-6.1553,-.8247,0;-.9854,-5.2289,0;-2.2245,-3.1803,0;-1.6309,-1.5531,0;-2.6126,-4.6354,0;-2.6557,-7.2808,0;-3.8882,-.0549,0;-1.0285,-7.8743,0;-5.5154,.5386,0;1.5174,-1.2679,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.8685,2.0131,0;-.4316,1.2595,0;.5514,-.8874,0;-.4923,.0874,0;-3.5082,-2.3224,0;-3.1656,-1.383,0;-1.7978,-5.997,0;-.8583,-6.3397,0;-4.4477,-1.9798,0;-4.105,-1.0403,0;-1.4121,-2.4122,0;-.4726,-2.7548,0;-.8153,-3.6943,0;-5.3871,-1.6371,0;-6.5385,-1.1458,0;-6.2417,-.3322,0;-.4929,-5.1424,0;-2.6077,-3.5014,0;-1.1998,-8.344,0;-5.3441,1.0083,0;1.3479,-1.7383,0;

Duplicates ChEBI34479_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.sdf

Formula	C₃₀H₂₉N₃O₇S
MW	575.64
InChIKey	GODDWIDSELPRPA-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	-1.87
logP	4.1058
PSA	204.35
MR	156.973
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.31489
PM7_Total_Energy_ev	-6879.52803
PM7_Electronic_Energy_ev	-70202.71954
PM7_Dipole_Debye	4.12781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	484.56
PM7_COSMO_Volue_cubic_ang	678.8
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	6.481
PM7_Global_Hardness_ev	3.2405
PM7_Global_Softness_ev	0.3085943527233452
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.810125
PM7_Electrophilicity_ev	3.381645155068662
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(7~{R},8~{R})-7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC(C4O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)ccc2
InChI	1/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(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)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23+,28+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,17,27,18,25,8,26,28,9,10,11,15,12,16,30,29,24,19,21,13,14,23,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:1,2,3,4,6,5,7,17,27,18,25,8,26,28,9,10,11,15,12,16,30,29,24,19,21,13,14,23,20,22,31,32,33,34,38,36,40,35,39,37,41/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;;;;;s16;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;s17;s18;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s38;s39;s40;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;1.744,.0051,0;.87,1.5131,0;.0015,1.0096,0;-2.3974,-2.1954,0;-1.6277,-4.4624,0;-1.6707,-7.1078,0;-4.8731,-.2279,0;.8722,-.5039,0;;-3.3369,-1.8527,0;-1.3281,-6.1684,0;-4.2763,-1.51,0;-.9423,-2.5835,0;-1.285,-3.523,0;-5.2158,-1.1674,0;-6.1553,-.8247,0;-.9854,-5.2289,0;-2.2245,-3.1803,0;-1.6309,-1.5531,0;-2.6126,-4.6354,0;-2.6557,-7.2808,0;-3.8882,-.0549,0;-1.0285,-7.8743,0;-5.5154,.5386,0;1.5174,-1.2679,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.8685,2.0131,0;-.4316,1.2595,0;.5514,-.8874,0;-.4923,.0874,0;-3.5082,-2.3224,0;-3.1656,-1.383,0;-1.7978,-5.997,0;-.8583,-6.3397,0;-4.4477,-1.9798,0;-4.105,-1.0403,0;-1.4121,-2.4122,0;-.4726,-2.7548,0;-.8153,-3.6943,0;-5.3871,-1.6371,0;-6.5385,-1.1458,0;-6.2417,-.3322,0;-.4929,-5.1424,0;-2.6077,-3.5014,0;-1.1998,-8.344,0;-5.3441,1.0083,0;1.3479,-1.7383,0;
Duplicates	ChEBI34479_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34479_s0_p0.sdf