CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12371_p0 (10132)

Formula C₂₉H₃₅F₃N₂O₃

MW 516.61

InChIKey KIHYPELVXPAIDH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 6.7106

PSA 62.13

MR 142.604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.82222

PM7_Total_Energy_ev -6688.83286

PM7_Electronic_Energy_ev -56933.16266

PM7_Dipole_Debye 2.8899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 537.67

PM7_COSMO_Volue_cubic_ang 625.29

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.7841024437186515

OPENEYE_Name 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(c(cc1C(=NOCc2ccc(c(c2)C(F)(F)F)C3CCCCC3)C)CC)CN4CC(C4)C(=O)O

Canonical_SMILES CCc1cc(ccc1CN1C[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/h35H

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)/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:25,24,26,15,16,17,18,19,4,1,3,2,6,5,27,20,21,28,13,9,11,22,7,10,23,8,12,14,29,35,36,37,30,31,33,32,34/E:(5,6)(7,8)(16,17)(30,31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.106,2.8373,0;9.8551,4.8383,0;3.3952,2.1338,0;8.8904,5.1021,0;2.8889,4.074,0;8.428,3.4298,0;3.8578,3.806,0;10.1074,3.8653,0;8.1756,4.4028,0;2.4264,2.4018,0;2.1683,3.3732,0;9.3951,3.1561,0;4.5716,4.5064,0;-.0051,-1,0;13.6201,4.2477,0;12.8044,4.8262,0;13.5327,3.2515,0;11.8921,4.4042,0;12.6204,2.8295,0;.0051,.9999,0;.9999,-.0051,0;11.7954,3.4038,0;;4.3219,5.4747,0;1.4711,4.6036,0;1.2045,3.6398,0;1.7157,1.6983,0;7.2122,4.6708,0;9.6462,2.1881,0;5.535,4.2384,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;6.2488,4.9387,0;10.6141,2.4392,0;8.6782,1.9371,0;9.8972,1.2201,0;4.5879,2.704,0;10.2109,5.1895,0;3.5215,1.65,0;8.7649,5.5861,0;2.7648,4.5584,0;8.0705,3.0801,0;14.1028,4.1172,0;13.8333,4.7,0;13.1598,5.178,0;12.5193,5.237,0;13.6611,2.7682,0;14.0309,3.2945,0;11.7651,4.8879,0;11.3937,4.3642,0;12.2671,2.4757,0;12.9067,2.4196,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;11.5836,2.9509,0;-.5,.0026,0;3.8378,5.3499,0;4.8061,5.5995,0;4.1971,5.9589,0;.9892,4.7369,0;1.953,4.4703,0;1.6044,5.0855,0;.7226,3.7731,0;1.0712,3.1579,0;2.0674,1.3429,0;1.364,2.0536,0;7.0782,4.1891,0;7.3462,5.1525,0;.8558,-2.0044,0;

Duplicates DB12371_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.sdf

Formula	C₂₉H₃₅F₃N₂O₃
MW	516.61
InChIKey	KIHYPELVXPAIDH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	6.7106
PSA	62.13
MR	142.604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.82222
PM7_Total_Energy_ev	-6688.83286
PM7_Electronic_Energy_ev	-56933.16266
PM7_Dipole_Debye	2.8899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	537.67
PM7_COSMO_Volue_cubic_ang	625.29
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.7841024437186515
OPENEYE_Name	1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(c(cc1C(=NOCc2ccc(c(c2)C(F)(F)F)C3CCCCC3)C)CC)CN4CC(C4)C(=O)O
Canonical_SMILES	CCc1cc(ccc1CN1C[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/h35H
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)/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:25,24,26,15,16,17,18,19,4,1,3,2,6,5,27,20,21,28,13,9,11,22,7,10,23,8,12,14,29,35,36,37,30,31,33,32,34/E:(5,6)(7,8)(16,17)(30,31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.106,2.8373,0;9.8551,4.8383,0;3.3952,2.1338,0;8.8904,5.1021,0;2.8889,4.074,0;8.428,3.4298,0;3.8578,3.806,0;10.1074,3.8653,0;8.1756,4.4028,0;2.4264,2.4018,0;2.1683,3.3732,0;9.3951,3.1561,0;4.5716,4.5064,0;-.0051,-1,0;13.6201,4.2477,0;12.8044,4.8262,0;13.5327,3.2515,0;11.8921,4.4042,0;12.6204,2.8295,0;.0051,.9999,0;.9999,-.0051,0;11.7954,3.4038,0;;4.3219,5.4747,0;1.4711,4.6036,0;1.2045,3.6398,0;1.7157,1.6983,0;7.2122,4.6708,0;9.6462,2.1881,0;5.535,4.2384,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;6.2488,4.9387,0;10.6141,2.4392,0;8.6782,1.9371,0;9.8972,1.2201,0;4.5879,2.704,0;10.2109,5.1895,0;3.5215,1.65,0;8.7649,5.5861,0;2.7648,4.5584,0;8.0705,3.0801,0;14.1028,4.1172,0;13.8333,4.7,0;13.1598,5.178,0;12.5193,5.237,0;13.6611,2.7682,0;14.0309,3.2945,0;11.7651,4.8879,0;11.3937,4.3642,0;12.2671,2.4757,0;12.9067,2.4196,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;11.5836,2.9509,0;-.5,.0026,0;3.8378,5.3499,0;4.8061,5.5995,0;4.1971,5.9589,0;.9892,4.7369,0;1.953,4.4703,0;1.6044,5.0855,0;.7226,3.7731,0;1.0712,3.1579,0;2.0674,1.3429,0;1.364,2.0536,0;7.0782,4.1891,0;7.3462,5.1525,0;.8558,-2.0044,0;
Duplicates	DB12371_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12371_p0.sdf