CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102447_s0_t0 (2599)

Formula C₂₉H₃₅N₇O₇

MW 593.64

InChIKey QHQRTRHLFGXTBK-QHAOXAHXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 5.4364

PSA 221.21

MR 161.106

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.9215

PM7_Total_Energy_ev -7403.32107

PM7_Electronic_Energy_ev -69702.25143

PM7_Dipole_Debye 6.04141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 612.88

PM7_COSMO_Volue_cubic_ang 704.77

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.107105986229759

OPENEYE_Name diethyl (2~{R})-2-[[4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoyl]amino]pentanedioate

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)NC(C(=O)OCC)CCC(=O)OCC

Canonical_SMILES CCOC(=O)[C@H](NC(=O)c1ccc(cc1)CNc1ccc(cc1[N](=O)O)c1c(N)nc(nc1CC)N)CCC(=O)OCC

InChI 1/C29H35N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H4,30,31,34,35)/f/h33H,30-31H2

InChI_3D 1S/C29H36N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H,40,41)(H4,30,31,34,35)/t22-/m1/s1

AuxInfo 1/1/N:20,21,22,24,27,28,4,5,2,3,1,6,26,25,7,23,11,10,8,14,12,29,13,18,9,15,17,19,16,32,33,34,35,30,31,36,39,38,40,37,41,42,43/E:(7,8)(9,10)(40,41)/F:m/E:m/CRV:36.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;;;s11;s14s20;s18;s25;s21;s22;s19s26;s14d16;d15s16;s15;s16;s12s23;s17s29;s13;s36;d17;d18;d19;d36;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;s33;s33;s34;s35;/rC:-1.7328,-.0036,0;-6.9409,-.988,0;-6.0689,.5119,0;-6.0719,-1.4932,0;-5.1999,.0067,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-11.0394,-2.0737,0;-10.396,1.0225,0;-2.3855,2.3732,0;-11.5472,-4.6702,0;-12.9926,1.5303,0;-4.3324,-1.5011,0;-1.5181,1.8757,0;-10.5367,-1.2092,0;-10.0341,-.3447,0;-11.0446,-3.8057,0;-12.1281,1.0277,0;-9.5315,.5199,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-8.667,.0172,0;-1.733,-3.014,0;-2.5991,-3.514,0;-7.7965,1.5146,0;-12.0394,-2.0707,0;-10.393,2.0225,0;-.867,-3.5141,0;-10.542,-2.9412,0;-11.2636,.5251,0;-1.7328,.4964,0;-7.375,-1.2361,0;-6.0681,1.0119,0;-6.0749,-1.9932,0;-4.7668,.2567,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-11.1149,-4.9215,0;-11.9795,-4.4189,0;-11.7985,-5.1025,0;-13.2439,1.0981,0;-12.7413,1.9626,0;-13.4248,1.7816,0;-4.5838,-1.9333,0;-4.0811,-1.0688,0;-1.2693,2.3095,0;-1.7668,1.442,0;-10.969,-.9579,0;-10.1045,-1.4605,0;-10.4664,-.0934,0;-9.6019,-.596,0;-11.4768,-3.5544,0;-10.6123,-4.057,0;-11.8768,1.46,0;-12.3794,.5954,0;-9.2802,.9521,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.4694,-2.5037,0;-8.6685,-.4828,0;

Duplicates CHEMBL102447_s0_t0;CHEMBL102447_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.sdf

Formula	C₂₉H₃₅N₇O₇
MW	593.64
InChIKey	QHQRTRHLFGXTBK-QHAOXAHXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	5.4364
PSA	221.21
MR	161.106
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.9215
PM7_Total_Energy_ev	-7403.32107
PM7_Electronic_Energy_ev	-69702.25143
PM7_Dipole_Debye	6.04141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	612.88
PM7_COSMO_Volue_cubic_ang	704.77
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.107105986229759
OPENEYE_Name	diethyl (2~{R})-2-[[4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoyl]amino]pentanedioate
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)NC(C(=O)OCC)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)c1ccc(cc1)CNc1ccc(cc1[N](=O)O)c1c(N)nc(nc1CC)N)CCC(=O)OCC
InChI	1/C29H35N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H4,30,31,34,35)/f/h33H,30-31H2
InChI_3D	1S/C29H36N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H,40,41)(H4,30,31,34,35)/t22-/m1/s1
AuxInfo	1/1/N:20,21,22,24,27,28,4,5,2,3,1,6,26,25,7,23,11,10,8,14,12,29,13,18,9,15,17,19,16,32,33,34,35,30,31,36,39,38,40,37,41,42,43/E:(7,8)(9,10)(40,41)/F:m/E:m/CRV:36.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;;;s11;s14s20;s18;s25;s21;s22;s19s26;s14d16;d15s16;s15;s16;s12s23;s17s29;s13;s36;d17;d18;d19;d36;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;s33;s33;s34;s35;/rC:-1.7328,-.0036,0;-6.9409,-.988,0;-6.0689,.5119,0;-6.0719,-1.4932,0;-5.1999,.0067,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-11.0394,-2.0737,0;-10.396,1.0225,0;-2.3855,2.3732,0;-11.5472,-4.6702,0;-12.9926,1.5303,0;-4.3324,-1.5011,0;-1.5181,1.8757,0;-10.5367,-1.2092,0;-10.0341,-.3447,0;-11.0446,-3.8057,0;-12.1281,1.0277,0;-9.5315,.5199,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-8.667,.0172,0;-1.733,-3.014,0;-2.5991,-3.514,0;-7.7965,1.5146,0;-12.0394,-2.0707,0;-10.393,2.0225,0;-.867,-3.5141,0;-10.542,-2.9412,0;-11.2636,.5251,0;-1.7328,.4964,0;-7.375,-1.2361,0;-6.0681,1.0119,0;-6.0749,-1.9932,0;-4.7668,.2567,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-11.1149,-4.9215,0;-11.9795,-4.4189,0;-11.7985,-5.1025,0;-13.2439,1.0981,0;-12.7413,1.9626,0;-13.4248,1.7816,0;-4.5838,-1.9333,0;-4.0811,-1.0688,0;-1.2693,2.3095,0;-1.7668,1.442,0;-10.969,-.9579,0;-10.1045,-1.4605,0;-10.4664,-.0934,0;-9.6019,-.596,0;-11.4768,-3.5544,0;-10.6123,-4.057,0;-11.8768,1.46,0;-12.3794,.5954,0;-9.2802,.9521,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.4694,-2.5037,0;-8.6685,-.4828,0;
Duplicates	CHEMBL102447_s0_t0;CHEMBL102447_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102447_s0_t0.sdf