CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16254 (12954)

Formula C₂₇H₃₉N₃O

MW 421.62

InChIKey PKKNCEXEVUFFFI-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.61

logP 7.0968

PSA 44.37

MR 133.603

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.42213

PM7_Total_Energy_ev -4697.42709

PM7_Electronic_Energy_ev -48287.89365

PM7_Dipole_Debye 5.3256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.816

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 434.04

PM7_COSMO_Volue_cubic_ang 579.25

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 7.816

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -3.689

PM7_Electronigativity_ev 3.689

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 1.648742549067119

OPENEYE_Name 1-(2,6-diisopropylphenyl)-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea

SMILES c1cc(c(c(c1)C(C)C)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C

Canonical_SMILES O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccc(cc1)N(C)C

InChI 1/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)/f/h28-29H

InChI_3D 1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

AuxInfo 1/1/N:19,20,21,22,23,24,14,15,1,4,5,2,3,6,7,16,17,25,26,27,8,11,9,10,12,13,18,29,28,30,31/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;;;s14;s14;s15;s8s16s17;;;;;;;s18;s9s19s20;s10s21s22;s12s13;s13s25;s11s23s24;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;-2.6237,8.9623,0;-1.2221,7.9397,0;-.8675,.4975,0;.8675,.4975,0;-2.0312,9.7743,0;-.6296,8.7517,0;-2.2161,8.0491,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0311,9.6731,0;0,2.0104,0;-.866,4.2604,0;-4.856,6.8081,0;-4.6513,5.8276,0;-3.988,7.3076,0;-3.6526,5.7208,0;-3.2476,6.6354,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.8466,11.3953,0;.5526,10.3744,0;-1.7321,5.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,5.2604,0;-.4417,10.481,0;-1.7321,3.7604,0;0,-.5,0;-3.1209,9.0149,0;-1.0203,7.4822,0;-1.3001,.2469,0;1.3001,.2469,0;-2.235,10.2309,0;-.1326,8.6969,0;-5.332,6.655,0;-5.0584,7.2653,0;-4.6525,5.3276,0;-5.1488,5.7768,0;-4.281,7.7127,0;-3.6154,7.6409,0;-3.1769,5.5667,0;-3.7568,5.2318,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.3894,11.5978,0;-1.3038,11.1929,0;-1.049,11.8525,0;.6059,10.8716,0;.4993,9.8773,0;1.0498,10.3211,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-.433,5.5104,0;

Duplicates DB16254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.sdf

Formula	C₂₇H₃₉N₃O
MW	421.62
InChIKey	PKKNCEXEVUFFFI-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.61
logP	7.0968
PSA	44.37
MR	133.603
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.42213
PM7_Total_Energy_ev	-4697.42709
PM7_Electronic_Energy_ev	-48287.89365
PM7_Dipole_Debye	5.3256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.816
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	434.04
PM7_COSMO_Volue_cubic_ang	579.25
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	7.816
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-3.689
PM7_Electronigativity_ev	3.689
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	1.648742549067119
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C
Canonical_SMILES	O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccc(cc1)N(C)C
InChI	1/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)/f/h28-29H
InChI_3D	1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
AuxInfo	1/1/N:19,20,21,22,23,24,14,15,1,4,5,2,3,6,7,16,17,25,26,27,8,11,9,10,12,13,18,29,28,30,31/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;;;s14;s14;s15;s8s16s17;;;;;;;s18;s9s19s20;s10s21s22;s12s13;s13s25;s11s23s24;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;-2.6237,8.9623,0;-1.2221,7.9397,0;-.8675,.4975,0;.8675,.4975,0;-2.0312,9.7743,0;-.6296,8.7517,0;-2.2161,8.0491,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0311,9.6731,0;0,2.0104,0;-.866,4.2604,0;-4.856,6.8081,0;-4.6513,5.8276,0;-3.988,7.3076,0;-3.6526,5.7208,0;-3.2476,6.6354,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.8466,11.3953,0;.5526,10.3744,0;-1.7321,5.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,5.2604,0;-.4417,10.481,0;-1.7321,3.7604,0;0,-.5,0;-3.1209,9.0149,0;-1.0203,7.4822,0;-1.3001,.2469,0;1.3001,.2469,0;-2.235,10.2309,0;-.1326,8.6969,0;-5.332,6.655,0;-5.0584,7.2653,0;-4.6525,5.3276,0;-5.1488,5.7768,0;-4.281,7.7127,0;-3.6154,7.6409,0;-3.1769,5.5667,0;-3.7568,5.2318,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.3894,11.5978,0;-1.3038,11.1929,0;-1.049,11.8525,0;.6059,10.8716,0;.4993,9.8773,0;1.0498,10.3211,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-.433,5.5104,0;
Duplicates	DB16254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16254.sdf