CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12297 (10048)

Formula C₂₉H₃₇N₇O₅S

MW 595.72

InChIKey CXHCNOMGODVIKB-WNXXFKQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.69

logP 4.8304

PSA 167.05

MR 166.195

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.60747

PM7_Total_Energy_ev -7018.47544

PM7_Electronic_Energy_ev -74418.53582

PM7_Dipole_Debye 8.96756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 533.76

PM7_COSMO_Volue_cubic_ang 708.14

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.3504268556255403

OPENEYE_Name (2~{S})-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidyl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

SMILES c1cc(nc2c1CCCN2)C3CCN(CC3)c4c(c(nc(n4)C)NCC(C(=O)O)NS(=O)(=O)c5ccc(cc5)OC)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)CNc1nc(C)nc(c1C)N1CC[C@H](CC1)c1ccc2c(n1)NCCC2

InChI 1/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/f/h30-31,37H

InChI_3D 1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1

AuxInfo 1/1/N:25,26,27,18,17,1,2,3,4,5,6,19,20,21,22,23,28,8,15,24,7,9,10,11,29,14,12,13,16,33,35,32,31,30,36,34,37,40,38,39,41,42/E:(7,8)(9,10)(12,13)(15,16)(37,38)(39,40)/F:25,26,27,18,17,1,2,3,4,5,6,19,20,21,22,23,28,8,15,24,7,9,10,11,29,14,12,13,16,33,35,32,31,30,36,34,40,37,38,39,41,42/E:(7,8)(9,10)(12,13)(15,16)(39,40)/CRV:42.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s8;;;s7;s17;;;s18;s19;s20;s11s19s20;s8;s15;;;s16s28;d11s12;s13d15;d14s15;s12s21;s13s22s23;s14s28;s29;d16;;;s16;s9s27;s10s36d38d39;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;s35;s36;s40;/rC:.8707,-.4993,0;-5.8422,9.9326,0;-4.7284,11.2629,0;-5.0715,9.2873,0;-3.9577,10.6175,0;;1.7371,0,0;-1.263,5.1017,0;-5.6667,10.9171,0;-4.1253,9.6265,0;0,1.0089,0;1.7414,1.0089,0;-1.9082,4.3311,0;-1.6086,6.0401,0;-3.2383,5.4448,0;-.7132,9.0285,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.8535,1.6733,0;-.2255,2.2731,0;3.4848,1.0014,0;-2.201,2.6165,0;-.573,3.2163,0;-.8675,1.5063,0;.4612,4.802,0;-4.2228,5.6203,0;-7.3728,11.2161,0;-1.3096,7.7462,0;-1.6526,8.6855,0;.8707,1.5185,0;-2.8991,4.4989,0;-2.5931,6.2155,0;2.6125,1.5125,0;-1.5625,3.3928,0;-.9666,6.8068,0;-2.5919,8.3425,0;-.5406,10.0135,0;-4.0006,8.2178,0;-2.7166,9.7512,0;.0535,8.3865,0;-6.4334,11.5591,0;-3.3586,8.9845,0;.8712,-.9993,0;-6.3121,9.7618,0;-4.6428,11.7555,0;-5.1593,8.7951,0;-3.4885,10.7904,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.8506,1.1733,0;-2.3455,1.584,0;.2068,2.5243,0;.0967,1.8907,0;3.6585,1.4703,0;3.9768,.9121,0;-2.6325,2.3639,0;-2.5254,2.997,0;-.573,3.7163,0;-.0808,3.3041,0;-1.0362,1.0357,0;.5468,5.2946,0;.3756,4.3094,0;.9538,4.7164,0;-4.3105,5.1281,0;-4.1351,6.1126,0;-4.715,5.708,0;-7.2013,10.7465,0;-7.5443,11.6858,0;-7.8424,11.0446,0;-1.7792,7.5747,0;-.8399,7.9177,0;-1.8241,9.1552,0;2.614,2.0125,0;-.4741,6.7205,0;-2.6782,7.85,0;.5232,8.558,0;

Duplicates DB12297

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.sdf

Formula	C₂₉H₃₇N₇O₅S
MW	595.72
InChIKey	CXHCNOMGODVIKB-WNXXFKQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.69
logP	4.8304
PSA	167.05
MR	166.195
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.60747
PM7_Total_Energy_ev	-7018.47544
PM7_Electronic_Energy_ev	-74418.53582
PM7_Dipole_Debye	8.96756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	533.76
PM7_COSMO_Volue_cubic_ang	708.14
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.3504268556255403
OPENEYE_Name	(2~{S})-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidyl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILES	c1cc(nc2c1CCCN2)C3CCN(CC3)c4c(c(nc(n4)C)NCC(C(=O)O)NS(=O)(=O)c5ccc(cc5)OC)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)CNc1nc(C)nc(c1C)N1CC[C@H](CC1)c1ccc2c(n1)NCCC2
InChI	1/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/f/h30-31,37H
InChI_3D	1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
AuxInfo	1/1/N:25,26,27,18,17,1,2,3,4,5,6,19,20,21,22,23,28,8,15,24,7,9,10,11,29,14,12,13,16,33,35,32,31,30,36,34,37,40,38,39,41,42/E:(7,8)(9,10)(12,13)(15,16)(37,38)(39,40)/F:25,26,27,18,17,1,2,3,4,5,6,19,20,21,22,23,28,8,15,24,7,9,10,11,29,14,12,13,16,33,35,32,31,30,36,34,40,37,38,39,41,42/E:(7,8)(9,10)(12,13)(15,16)(39,40)/CRV:42.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s8;;;s7;s17;;;s18;s19;s20;s11s19s20;s8;s15;;;s16s28;d11s12;s13d15;d14s15;s12s21;s13s22s23;s14s28;s29;d16;;;s16;s9s27;s10s36d38d39;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;s35;s36;s40;/rC:.8707,-.4993,0;-5.8422,9.9326,0;-4.7284,11.2629,0;-5.0715,9.2873,0;-3.9577,10.6175,0;;1.7371,0,0;-1.263,5.1017,0;-5.6667,10.9171,0;-4.1253,9.6265,0;0,1.0089,0;1.7414,1.0089,0;-1.9082,4.3311,0;-1.6086,6.0401,0;-3.2383,5.4448,0;-.7132,9.0285,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.8535,1.6733,0;-.2255,2.2731,0;3.4848,1.0014,0;-2.201,2.6165,0;-.573,3.2163,0;-.8675,1.5063,0;.4612,4.802,0;-4.2228,5.6203,0;-7.3728,11.2161,0;-1.3096,7.7462,0;-1.6526,8.6855,0;.8707,1.5185,0;-2.8991,4.4989,0;-2.5931,6.2155,0;2.6125,1.5125,0;-1.5625,3.3928,0;-.9666,6.8068,0;-2.5919,8.3425,0;-.5406,10.0135,0;-4.0006,8.2178,0;-2.7166,9.7512,0;.0535,8.3865,0;-6.4334,11.5591,0;-3.3586,8.9845,0;.8712,-.9993,0;-6.3121,9.7618,0;-4.6428,11.7555,0;-5.1593,8.7951,0;-3.4885,10.7904,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.8506,1.1733,0;-2.3455,1.584,0;.2068,2.5243,0;.0967,1.8907,0;3.6585,1.4703,0;3.9768,.9121,0;-2.6325,2.3639,0;-2.5254,2.997,0;-.573,3.7163,0;-.0808,3.3041,0;-1.0362,1.0357,0;.5468,5.2946,0;.3756,4.3094,0;.9538,4.7164,0;-4.3105,5.1281,0;-4.1351,6.1126,0;-4.715,5.708,0;-7.2013,10.7465,0;-7.5443,11.6858,0;-7.8424,11.0446,0;-1.7792,7.5747,0;-.8399,7.9177,0;-1.8241,9.1552,0;2.614,2.0125,0;-.4741,6.7205,0;-2.6782,7.85,0;.5232,8.558,0;
Duplicates	DB12297
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12297.sdf