CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14069 (11794)

Formula C₃₂H₃₈N₄O

MW 494.68

InChIKey RSJCLODJSVZNQA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.91

logP 8.247

PSA 61.97

MR 158.332

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.42785

PM7_Total_Energy_ev -5482.82739

PM7_Electronic_Energy_ev -51486.52822

PM7_Dipole_Debye 4.38539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.552

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 574.4

PM7_COSMO_Volue_cubic_ang 643.29

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 7.552

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -3.962

PM7_Electronigativity_ev 3.962

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 2.186273537604457

OPENEYE_Name 4-[2-[4-[(~{E})-3-ethoxyprop-1-enyl]phenyl]-4-[4-(isopropylamino)phenyl]-1~{H}-imidazol-5-yl]-~{N}-isopropyl-aniline

SMILES c1cc(ccc1c2nc(c([nH]2)c3ccc(cc3)NC(C)C)c4ccc(cc4)NC(C)C)C=CCOCC

Canonical_SMILES CCOC/C=C/c1ccc(cc1)c1[nH]c(c(n1)c1ccc(cc1)NC(C)C)c1ccc(cc1)NC(C)C

InChI 1/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+

AuxInfo 1/1/N:24,25,26,27,28,30,23,22,7,8,1,2,3,4,5,6,9,10,11,12,29,31,32,16,13,14,15,17,18,19,20,21,35,36,33,34,37/E:(2,3,4,5)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(22,23)(25,26)(28,29)(30,31)(33,34)(35,36)/F:24,27,28,25,26,30,23,22,7,8,1,2,5,6,3,4,11,12,9,10,29,32,31,16,14,13,15,18,17,20,19,21,36,35,34,33,37/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s3d4;s5d6;s1d2;s7d8;s9d10;s11d12;s13;s14d19;s15;s16;w22;;;;;;s23;s24;s25s26;s27s28;s19d21;s20s21;s17s31;s18s32;s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;/rC:2.4709,2.2382,0;3.0049,.5874,0;-2.0246,-1.3057,0;-.6223,-2.3273,0;-1.9986,.589,0;-1.4631,2.2392,0;3.4274,2.5475,0;3.9613,.8967,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.2646,1.2597,0;4.1774,1.8784,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;;-.3065,.9519,0;1.3131,.9519,0;5.8425,2.4169,0;6.0517,3.3948,0;3.0826,6.0753,0;-4.792,-3.6358,0;-3.9034,-4.7361,0;-5.6069,.8509,0;-5.5334,2.2632,0;5.3094,4.0649,0;3.8249,5.4052,0;-3.7976,-3.7417,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-4.1211,2.1897,0;4.5672,4.735,0;2.0993,2.5727,0;2.8996,.0986,0;-2.2267,-.8483,0;-.125,-2.3795,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.5305,3.0368,0;4.3314,.5606,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;-3.3252,.5634,0;-2.522,3.0388,0;6.2136,2.0819,0;6.5274,3.5487,0;3.4177,6.4464,0;2.7476,5.7041,0;2.7115,6.4103,0;-4.739,-3.1386,0;-4.8449,-4.133,0;-5.2892,-3.5829,0;-4.4006,-4.6831,0;-3.4062,-4.789,0;-3.9564,-5.2333,0;-5.2722,.4794,0;-5.9416,1.2223,0;-5.9783,.5162,0;-5.9048,1.9285,0;-5.8681,2.6346,0;-5.162,2.5979,0;5.6445,4.436,0;4.9744,3.6938,0;3.4898,5.034,0;4.16,5.7763,0;-3.7447,-3.2445,0;-4.5293,1.1489,0;.4999,2.0426,0;-2.6004,-4.3046,0;-4.2252,2.6787,0;

Duplicates DB14069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.sdf

Formula	C₃₂H₃₈N₄O
MW	494.68
InChIKey	RSJCLODJSVZNQA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.91
logP	8.247
PSA	61.97
MR	158.332
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.42785
PM7_Total_Energy_ev	-5482.82739
PM7_Electronic_Energy_ev	-51486.52822
PM7_Dipole_Debye	4.38539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.552
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	574.4
PM7_COSMO_Volue_cubic_ang	643.29
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	7.552
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-3.962
PM7_Electronigativity_ev	3.962
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	2.186273537604457
OPENEYE_Name	4-[2-[4-[(~{E})-3-ethoxyprop-1-enyl]phenyl]-4-[4-(isopropylamino)phenyl]-1~{H}-imidazol-5-yl]-~{N}-isopropyl-aniline
SMILES	c1cc(ccc1c2nc(c([nH]2)c3ccc(cc3)NC(C)C)c4ccc(cc4)NC(C)C)C=CCOCC
Canonical_SMILES	CCOC/C=C/c1ccc(cc1)c1[nH]c(c(n1)c1ccc(cc1)NC(C)C)c1ccc(cc1)NC(C)C
InChI	1/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+
AuxInfo	1/1/N:24,25,26,27,28,30,23,22,7,8,1,2,3,4,5,6,9,10,11,12,29,31,32,16,13,14,15,17,18,19,20,21,35,36,33,34,37/E:(2,3,4,5)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(22,23)(25,26)(28,29)(30,31)(33,34)(35,36)/F:24,27,28,25,26,30,23,22,7,8,1,2,5,6,3,4,11,12,9,10,29,32,31,16,14,13,15,18,17,20,19,21,36,35,34,33,37/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s3d4;s5d6;s1d2;s7d8;s9d10;s11d12;s13;s14d19;s15;s16;w22;;;;;;s23;s24;s25s26;s27s28;s19d21;s20s21;s17s31;s18s32;s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;/rC:2.4709,2.2382,0;3.0049,.5874,0;-2.0246,-1.3057,0;-.6223,-2.3273,0;-1.9986,.589,0;-1.4631,2.2392,0;3.4274,2.5475,0;3.9613,.8967,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.2646,1.2597,0;4.1774,1.8784,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;;-.3065,.9519,0;1.3131,.9519,0;5.8425,2.4169,0;6.0517,3.3948,0;3.0826,6.0753,0;-4.792,-3.6358,0;-3.9034,-4.7361,0;-5.6069,.8509,0;-5.5334,2.2632,0;5.3094,4.0649,0;3.8249,5.4052,0;-3.7976,-3.7417,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-4.1211,2.1897,0;4.5672,4.735,0;2.0993,2.5727,0;2.8996,.0986,0;-2.2267,-.8483,0;-.125,-2.3795,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.5305,3.0368,0;4.3314,.5606,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;-3.3252,.5634,0;-2.522,3.0388,0;6.2136,2.0819,0;6.5274,3.5487,0;3.4177,6.4464,0;2.7476,5.7041,0;2.7115,6.4103,0;-4.739,-3.1386,0;-4.8449,-4.133,0;-5.2892,-3.5829,0;-4.4006,-4.6831,0;-3.4062,-4.789,0;-3.9564,-5.2333,0;-5.2722,.4794,0;-5.9416,1.2223,0;-5.9783,.5162,0;-5.9048,1.9285,0;-5.8681,2.6346,0;-5.162,2.5979,0;5.6445,4.436,0;4.9744,3.6938,0;3.4898,5.034,0;4.16,5.7763,0;-3.7447,-3.2445,0;-4.5293,1.1489,0;.4999,2.0426,0;-2.6004,-4.3046,0;-4.2252,2.6787,0;
Duplicates	DB14069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14069.sdf