CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12371_p7 (10133)

Formula C₂₉H₃₅F₃N₂O₃

MW 516.61

InChIKey KIHYPELVXPAIDH-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 6.9248

PSA 63.33

MR 143.567

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.00619

PM7_Total_Energy_ev -6687.5282

PM7_Electronic_Energy_ev -57477.42159

PM7_Dipole_Debye 16.33408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 532.02

PM7_COSMO_Volue_cubic_ang 621.3

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 3.326421173104435

OPENEYE_Name 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(c(cc1C(=NOCc2ccc(c(c2)C(F)(F)F)C3CCCCC3)C)CC)C[NH+]4CC(C4)C(=O)[O-]

Canonical_SMILES CCc1cc(ccc1C[N@@H+]1C[C@@H](C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C

InChI 1/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/f/h34H

InChI_3D 1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/p+1/b33-19+

AuxInfo 1/1/N:25,24,26,15,16,17,18,19,4,1,3,2,6,5,27,20,21,28,13,9,11,22,7,10,23,8,12,14,29,35,36,37,30,31,32,33,34/E:(5,6)(7,8)(16,17)(30,31,32)(35,36)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;;;s15;s15;s16;s17;;;s8s18s19;s14s20s21;s13;;s11s25;s10;s9;s12;w13;s20s21s27;d14;s14;s28s30;s29;s29;s29;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:.1546,5.2493,0;-2.4396,10.7562,0;.1496,4.2492,0;-1.5761,10.2518,0;1.8898,5.2455,0;-2.4469,8.751,0;1.0203,5.7499,0;-3.3112,10.2554,0;-1.5753,9.2517,0;1.019,3.7448,0;1.8935,4.2403,0;-3.3193,9.2503,0;1.021,6.7499,0;-.0051,-1,0;-5.4965,13.0321,0;-4.5124,12.8544,0;-6.1469,12.2725,0;-4.1753,11.9074,0;-5.8098,11.3255,0;.0051,.9999,0;.9999,-.0051,0;-4.8223,11.1381,0;;1.8874,7.2493,0;3.6234,3.2366,0;2.7585,3.7385,0;1.0139,2.7448,0;-.7096,8.7511,0;-4.1864,8.7522,0;.1553,7.2505,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;.156,8.2505,0;-4.6845,9.6193,0;-3.6882,7.8851,0;-5.0535,8.254,0;-.2778,5.5002,0;-2.4378,11.2561,0;-.2843,4.0008,0;-1.1425,10.5008,0;2.3226,5.4958,0;-2.4465,8.251,0;-5.9275,13.2856,0;-5.3226,13.5009,0;-4.5098,13.3544,0;-4.0195,12.9382,0;-6.5819,12.026,0;-6.4648,12.6584,0;-3.741,12.1552,0;-3.8551,11.5233,0;-5.8153,10.8255,0;-6.303,11.2431,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-4.9975,10.6699,0;-.5,.0026,0;2.1371,6.8161,0;1.6377,7.6825,0;2.3206,7.499,0;3.3725,2.8041,0;3.8744,3.6691,0;4.0559,2.9857,0;2.5075,3.306,0;3.0094,4.1709,0;1.5139,2.7422,0;.5139,2.7473,0;-.9599,8.3183,0;-.4593,9.184,0;1.505,.9922,0;

Duplicates DB12371_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.sdf

Formula	C₂₉H₃₅F₃N₂O₃
MW	516.61
InChIKey	KIHYPELVXPAIDH-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	6.9248
PSA	63.33
MR	143.567
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.00619
PM7_Total_Energy_ev	-6687.5282
PM7_Electronic_Energy_ev	-57477.42159
PM7_Dipole_Debye	16.33408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	532.02
PM7_COSMO_Volue_cubic_ang	621.3
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	3.326421173104435
OPENEYE_Name	1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(c(cc1C(=NOCc2ccc(c(c2)C(F)(F)F)C3CCCCC3)C)CC)C[NH+]4CC(C4)C(=O)[O-]
Canonical_SMILES	CCc1cc(ccc1C[N@@H+]1C[C@@H](C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C
InChI	1/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/f/h34H
InChI_3D	1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/p+1/b33-19+
AuxInfo	1/1/N:25,24,26,15,16,17,18,19,4,1,3,2,6,5,27,20,21,28,13,9,11,22,7,10,23,8,12,14,29,35,36,37,30,31,32,33,34/E:(5,6)(7,8)(16,17)(30,31,32)(35,36)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;;;s15;s15;s16;s17;;;s8s18s19;s14s20s21;s13;;s11s25;s10;s9;s12;w13;s20s21s27;d14;s14;s28s30;s29;s29;s29;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:.1546,5.2493,0;-2.4396,10.7562,0;.1496,4.2492,0;-1.5761,10.2518,0;1.8898,5.2455,0;-2.4469,8.751,0;1.0203,5.7499,0;-3.3112,10.2554,0;-1.5753,9.2517,0;1.019,3.7448,0;1.8935,4.2403,0;-3.3193,9.2503,0;1.021,6.7499,0;-.0051,-1,0;-5.4965,13.0321,0;-4.5124,12.8544,0;-6.1469,12.2725,0;-4.1753,11.9074,0;-5.8098,11.3255,0;.0051,.9999,0;.9999,-.0051,0;-4.8223,11.1381,0;;1.8874,7.2493,0;3.6234,3.2366,0;2.7585,3.7385,0;1.0139,2.7448,0;-.7096,8.7511,0;-4.1864,8.7522,0;.1553,7.2505,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;.156,8.2505,0;-4.6845,9.6193,0;-3.6882,7.8851,0;-5.0535,8.254,0;-.2778,5.5002,0;-2.4378,11.2561,0;-.2843,4.0008,0;-1.1425,10.5008,0;2.3226,5.4958,0;-2.4465,8.251,0;-5.9275,13.2856,0;-5.3226,13.5009,0;-4.5098,13.3544,0;-4.0195,12.9382,0;-6.5819,12.026,0;-6.4648,12.6584,0;-3.741,12.1552,0;-3.8551,11.5233,0;-5.8153,10.8255,0;-6.303,11.2431,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-4.9975,10.6699,0;-.5,.0026,0;2.1371,6.8161,0;1.6377,7.6825,0;2.3206,7.499,0;3.3725,2.8041,0;3.8744,3.6691,0;4.0559,2.9857,0;2.5075,3.306,0;3.0094,4.1709,0;1.5139,2.7422,0;.5139,2.7473,0;-.9599,8.3183,0;-.4593,9.184,0;1.505,.9922,0;
Duplicates	DB12371_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p7.sdf