CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17200_p7 (13398)

Formula C₂₉H₃₂F₃N₆O₃

MW 569.61

InChIKey ZNSVOHSYDRPBGI-PCMNTQPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.28

logP 2.6107

PSA 124.92

MR 148.512

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97218

PM7_Total_Energy_ev -7388.24318

PM7_Electronic_Energy_ev -66624.9205

PM7_Dipole_Debye 13.82857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 556.1

PM7_COSMO_Volue_cubic_ang 653.11

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 6.935201375188581

OPENEYE_Name [4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridyl)cyclohexyl]-[(3~{S})-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]ammonium

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N2CCC(C2)[NH2+]C3CCC(CC3)(c4ccc(cn4)c5ncccn5)O

Canonical_SMILES O=C(N1CC[C@@H](C1)[NH2+][C@@H]1CC[C@](CC1)(O)c1ccc(cn1)c1ncccn1)CNC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/p+1/fC29H32F3N6O3/h36-37H/q+1

InChI_3D 1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/p+1/t22-,23-,28-/m0/s1

AuxInfo 1/1/N:1,6,3,4,2,5,18,19,22,20,21,8,9,23,7,10,28,24,12,11,13,25,26,14,17,15,16,27,29,39,40,41,31,32,30,34,35,33,37,36,38/E:(7,8)(10,11)(12,13)(30,31,32)(33,34)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s6;;s2d10;s3d7;d4s7;s5;s11;s12;;;;s18;s19;;s22;;s18s19;s22s24;s14s20s21;s17;s13;s10d14;s8d15;d9s15;s17s23s24;s16s28;s25s26;d16;d17;s27;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s34;s35;s38;s35;/rC:-9.0068,8.5164,0;;-8.1213,8.981,0;-9.0446,7.5119,0;-.8675,.4975,0;3.4721,-1.0011,0;-7.3108,7.4468,0;2.6024,-1.5049,0;3.4679,-.0011,0;.8675,1.5027,0;.8675,.4975,0;-7.2731,8.4513,0;-8.1967,6.972,0;-.8675,1.5027,0;1.7328,-.0038,0;-6.3896,8.9197,0;-3.7751,9.3256,0;-3.7194,3.4969,0;-2.0896,4.0919,0;-3.3746,2.5526,0;-1.7448,3.1476,0;-1.354,8.4025,0;-1.999,9.1665,0;-2.8569,7.7926,0;-3.0751,4.2617,0;-1.8844,7.553,0;-2.3856,2.3732,0;-4.6586,8.8572,0;-8.2343,5.9727,0;0,2.0104,0;1.7284,-1.0087,0;2.6025,.5,0;-2.9277,8.7947,0;-5.5421,8.3888,0;-2.4797,5.9073,0;-6.3535,9.919,0;-3.7391,10.3249,0;-2.9858,.7294,0;-9.2336,6.0102,0;-7.235,5.9351,0;-8.2718,4.9734,0;-9.4298,8.7831,0;0,-.5,0;-8.1025,9.4806,0;-9.4874,7.2796,0;-1.3001,.2469,0;3.9058,-1.2499,0;-6.8867,7.1819,0;2.6045,-2.0049,0;3.9005,.2495,0;1.3012,1.7514,0;-4.0404,3.8802,0;-4.1524,3.2469,0;-1.5973,4.1797,0;-2.091,4.5919,0;-3.8671,2.4663,0;-3.3761,2.0526,0;-1.4216,2.7662,0;-1.3126,3.3989,0;-.9596,8.0951,0;-1.0074,8.7629,0;-1.5848,9.4465,0;-2.2333,9.6083,0;-3.3566,7.8093,0;-2.9255,7.2973,0;-3.5081,4.5117,0;-1.4348,7.3343,0;-4.8929,9.2989,0;-4.4244,8.4154,0;-5.5602,7.8891,0;-2.0096,5.7372,0;-3.4783,.643,0;-2.9499,6.0774,0;

Duplicates DB17200_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.sdf

Formula	C₂₉H₃₂F₃N₆O₃
MW	569.61
InChIKey	ZNSVOHSYDRPBGI-PCMNTQPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.28
logP	2.6107
PSA	124.92
MR	148.512
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97218
PM7_Total_Energy_ev	-7388.24318
PM7_Electronic_Energy_ev	-66624.9205
PM7_Dipole_Debye	13.82857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	556.1
PM7_COSMO_Volue_cubic_ang	653.11
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	6.935201375188581
OPENEYE_Name	[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridyl)cyclohexyl]-[(3~{S})-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]ammonium
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N2CCC(C2)[NH2+]C3CCC(CC3)(c4ccc(cn4)c5ncccn5)O
Canonical_SMILES	O=C(N1CC[C@@H](C1)[NH2+][C@@H]1CC[C@](CC1)(O)c1ccc(cn1)c1ncccn1)CNC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/p+1/fC29H32F3N6O3/h36-37H/q+1
InChI_3D	1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/p+1/t22-,23-,28-/m0/s1
AuxInfo	1/1/N:1,6,3,4,2,5,18,19,22,20,21,8,9,23,7,10,28,24,12,11,13,25,26,14,17,15,16,27,29,39,40,41,31,32,30,34,35,33,37,36,38/E:(7,8)(10,11)(12,13)(30,31,32)(33,34)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s6;;s2d10;s3d7;d4s7;s5;s11;s12;;;;s18;s19;;s22;;s18s19;s22s24;s14s20s21;s17;s13;s10d14;s8d15;d9s15;s17s23s24;s16s28;s25s26;d16;d17;s27;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s34;s35;s38;s35;/rC:-9.0068,8.5164,0;;-8.1213,8.981,0;-9.0446,7.5119,0;-.8675,.4975,0;3.4721,-1.0011,0;-7.3108,7.4468,0;2.6024,-1.5049,0;3.4679,-.0011,0;.8675,1.5027,0;.8675,.4975,0;-7.2731,8.4513,0;-8.1967,6.972,0;-.8675,1.5027,0;1.7328,-.0038,0;-6.3896,8.9197,0;-3.7751,9.3256,0;-3.7194,3.4969,0;-2.0896,4.0919,0;-3.3746,2.5526,0;-1.7448,3.1476,0;-1.354,8.4025,0;-1.999,9.1665,0;-2.8569,7.7926,0;-3.0751,4.2617,0;-1.8844,7.553,0;-2.3856,2.3732,0;-4.6586,8.8572,0;-8.2343,5.9727,0;0,2.0104,0;1.7284,-1.0087,0;2.6025,.5,0;-2.9277,8.7947,0;-5.5421,8.3888,0;-2.4797,5.9073,0;-6.3535,9.919,0;-3.7391,10.3249,0;-2.9858,.7294,0;-9.2336,6.0102,0;-7.235,5.9351,0;-8.2718,4.9734,0;-9.4298,8.7831,0;0,-.5,0;-8.1025,9.4806,0;-9.4874,7.2796,0;-1.3001,.2469,0;3.9058,-1.2499,0;-6.8867,7.1819,0;2.6045,-2.0049,0;3.9005,.2495,0;1.3012,1.7514,0;-4.0404,3.8802,0;-4.1524,3.2469,0;-1.5973,4.1797,0;-2.091,4.5919,0;-3.8671,2.4663,0;-3.3761,2.0526,0;-1.4216,2.7662,0;-1.3126,3.3989,0;-.9596,8.0951,0;-1.0074,8.7629,0;-1.5848,9.4465,0;-2.2333,9.6083,0;-3.3566,7.8093,0;-2.9255,7.2973,0;-3.5081,4.5117,0;-1.4348,7.3343,0;-4.8929,9.2989,0;-4.4244,8.4154,0;-5.5602,7.8891,0;-2.0096,5.7372,0;-3.4783,.643,0;-2.9499,6.0774,0;
Duplicates	DB17200_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p7.sdf