CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108488_s0_p7 (9087)

Formula C₃₀H₃₆N₇O₄S

MW 590.72

InChIKey SKLKMLRTJWBZRP-YHBYSYPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.02

logP 3.7335

PSA 191.99

MR 169.265

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.40722

PM7_Total_Energy_ev -6826.85013

PM7_Electronic_Energy_ev -77017.97031

PM7_Dipole_Debye 6.31085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.046

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 502.2

PM7_COSMO_Volue_cubic_ang 707.16

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 11.046

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 6.899183727810651

OPENEYE_Name [amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-[3-(2-naphthyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)CCC(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccc2c(c1)cccc2

InChI 1/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/p+1/fC30H36N7O4S/h34-35H,31-32H2/q+1

InChI_3D 1S/C30H36N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24,34H,3,6,8,10-13,17-18,31-32H2,(H,35,41)/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:1,2,27,3,4,28,6,25,5,21,20,26,29,8,9,7,22,19,12,10,11,24,30,23,17,14,15,16,13,18,32,35,31,37,36,34,33,41,38,39,40,42/E:(31,32)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d8;d3s5;d4s7s10;s6d7;;;s13;;;;s14;;s20;;s16s20;s21s22;s12;s17s25;;s27;s27;s15s28;s8d13;d18;s14s23s24;s17s19s22;s18;s16s30;s18s29;d14;d15;d16;d17;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s35;s35;s36;s37;s32;/rC:-.0216,8.0176,0;.8507,7.5171,0;-.8853,7.5126,0;.8592,6.5116,0;-1.7503,6.0075,0;-1.7491,5.0027,0;-.0045,5.0088,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8862,6.511,0;-.0132,6.0115,0;-.8762,4.5033,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;6.9401,-3.0258,0;-.0236,8.5176,0;1.2823,7.7695,0;-1.3189,7.7616,0;1.2928,6.2627,0;-2.1839,6.2565,0;-2.1815,4.7516,0;.4299,4.7611,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;

Duplicates CHEMBL108488_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.sdf

Formula	C₃₀H₃₆N₇O₄S
MW	590.72
InChIKey	SKLKMLRTJWBZRP-YHBYSYPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.02
logP	3.7335
PSA	191.99
MR	169.265
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.40722
PM7_Total_Energy_ev	-6826.85013
PM7_Electronic_Energy_ev	-77017.97031
PM7_Dipole_Debye	6.31085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.046
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	502.2
PM7_COSMO_Volue_cubic_ang	707.16
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	11.046
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	6.899183727810651
OPENEYE_Name	[amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-[3-(2-naphthyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)CCC(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccc2c(c1)cccc2
InChI	1/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/p+1/fC30H36N7O4S/h34-35H,31-32H2/q+1
InChI_3D	1S/C30H36N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24,34H,3,6,8,10-13,17-18,31-32H2,(H,35,41)/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:1,2,27,3,4,28,6,25,5,21,20,26,29,8,9,7,22,19,12,10,11,24,30,23,17,14,15,16,13,18,32,35,31,37,36,34,33,41,38,39,40,42/E:(31,32)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d8;d3s5;d4s7s10;s6d7;;;s13;;;;s14;;s20;;s16s20;s21s22;s12;s17s25;;s27;s27;s15s28;s8d13;d18;s14s23s24;s17s19s22;s18;s16s30;s18s29;d14;d15;d16;d17;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s35;s35;s36;s37;s32;/rC:-.0216,8.0176,0;.8507,7.5171,0;-.8853,7.5126,0;.8592,6.5116,0;-1.7503,6.0075,0;-1.7491,5.0027,0;-.0045,5.0088,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8862,6.511,0;-.0132,6.0115,0;-.8762,4.5033,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;6.9401,-3.0258,0;-.0236,8.5176,0;1.2823,7.7695,0;-1.3189,7.7616,0;1.2928,6.2627,0;-2.1839,6.2565,0;-2.1815,4.7516,0;.4299,4.7611,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;
Duplicates	CHEMBL108488_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p7.sdf