CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17200_p0 (13397)

Formula C₂₉H₃₁F₃N₆O₃

MW 568.6

InChIKey ZNSVOHSYDRPBGI-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.28

logP 4.0278

PSA 120.34

MR 147.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.99397

PM7_Total_Energy_ev -7381.05139

PM7_Electronic_Energy_ev -62660.56206

PM7_Dipole_Debye 7.94946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 563.19

PM7_COSMO_Volue_cubic_ang 651.23

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.44185411311054

OPENEYE_Name ~{N}-[2-[(3~{S})-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N2CCC(C2)NC3CCC(CC3)(c4ccc(cn4)c5ncccn5)O

Canonical_SMILES O=C(N1CC[C@@H](C1)N[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)/f/h36H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.743,10.6118,0;;1.7515,10.7417,0;3.1257,9.6823,0;-.8675,.4975,0;3.4721,-1.0011,0;1.5213,9.0219,0;2.6024,-1.5049,0;3.4679,-.0011,0;.8675,1.5027,0;.8675,.4975,0;1.1387,9.9514,0;2.5168,8.8826,0;-.8675,1.5027,0;1.7328,-.0038,0;.1477,10.0855,0;-2.4459,9.5627,0;-3.7194,3.4969,0;-2.0896,4.0919,0;-3.3746,2.5526,0;-1.7448,3.1476,0;-4.3986,7.8595,0;-4.0575,8.7994,0;-2.7775,7.8067,0;-3.0751,4.2617,0;-3.6072,7.2457,0;-2.3856,2.3732,0;-1.4549,9.4285,0;2.8974,7.9579,0;0,2.0104,0;1.7284,-1.0087,0;2.6025,.5,0;-3.0575,8.7715,0;-.4639,9.2944,0;-2.4797,5.9073,0;-.2316,11.0108,0;-2.8252,10.4879,0;-2.9858,.7294,0;3.8221,8.3386,0;1.9727,7.5772,0;3.2781,7.0332,0;3.0477,11.0083,0;0,-.5,0;1.5611,11.204,0;3.6215,9.6174,0;-1.3001,.2469,0;3.9058,-1.2499,0;1.2149,8.6268,0;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;-4.6624,7.4348,0;-4.8484,8.0779,0;-4.543,8.919,0;-3.9904,9.2949,0;-2.3144,7.9952,0;-2.542,7.3657,0;-3.5081,4.5117,0;-3.9536,6.8851,0;-1.3878,9.924,0;-1.522,8.933,0;-.2743,8.8318,0;-1.9875,5.9951,0;-3.4783,.643,0;

Duplicates DB17200_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.sdf

Formula	C₂₉H₃₁F₃N₆O₃
MW	568.6
InChIKey	ZNSVOHSYDRPBGI-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.28
logP	4.0278
PSA	120.34
MR	147.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.99397
PM7_Total_Energy_ev	-7381.05139
PM7_Electronic_Energy_ev	-62660.56206
PM7_Dipole_Debye	7.94946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	563.19
PM7_COSMO_Volue_cubic_ang	651.23
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.44185411311054
OPENEYE_Name	~{N}-[2-[(3~{S})-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)N2CCC(C2)NC3CCC(CC3)(c4ccc(cn4)c5ncccn5)O
Canonical_SMILES	O=C(N1CC[C@@H](C1)N[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)/f/h36H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.743,10.6118,0;;1.7515,10.7417,0;3.1257,9.6823,0;-.8675,.4975,0;3.4721,-1.0011,0;1.5213,9.0219,0;2.6024,-1.5049,0;3.4679,-.0011,0;.8675,1.5027,0;.8675,.4975,0;1.1387,9.9514,0;2.5168,8.8826,0;-.8675,1.5027,0;1.7328,-.0038,0;.1477,10.0855,0;-2.4459,9.5627,0;-3.7194,3.4969,0;-2.0896,4.0919,0;-3.3746,2.5526,0;-1.7448,3.1476,0;-4.3986,7.8595,0;-4.0575,8.7994,0;-2.7775,7.8067,0;-3.0751,4.2617,0;-3.6072,7.2457,0;-2.3856,2.3732,0;-1.4549,9.4285,0;2.8974,7.9579,0;0,2.0104,0;1.7284,-1.0087,0;2.6025,.5,0;-3.0575,8.7715,0;-.4639,9.2944,0;-2.4797,5.9073,0;-.2316,11.0108,0;-2.8252,10.4879,0;-2.9858,.7294,0;3.8221,8.3386,0;1.9727,7.5772,0;3.2781,7.0332,0;3.0477,11.0083,0;0,-.5,0;1.5611,11.204,0;3.6215,9.6174,0;-1.3001,.2469,0;3.9058,-1.2499,0;1.2149,8.6268,0;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;-4.6624,7.4348,0;-4.8484,8.0779,0;-4.543,8.919,0;-3.9904,9.2949,0;-2.3144,7.9952,0;-2.542,7.3657,0;-3.5081,4.5117,0;-3.9536,6.8851,0;-1.3878,9.924,0;-1.522,8.933,0;-.2743,8.8318,0;-1.9875,5.9951,0;-3.4783,.643,0;
Duplicates	DB17200_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17200_p0.sdf