CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192664_p0 (2535076)

Formula C₂₅H₃₉N₃O₂

MW 413.6

InChIKey YDDBFPXJGMVSMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 5.7141

PSA 37.71

MR 125.72

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.06057

PM7_Total_Energy_ev -4744.7138

PM7_Electronic_Energy_ev -48181.88984

PM7_Dipole_Debye 5.16586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 420.88

PM7_COSMO_Volue_cubic_ang 554.79

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.468091785387531

OPENEYE_Name [3-[[butyl(2-cycloheptylethyl)amino]methyl]indol-1-yl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc2c(c1)c(cn2OC(=O)N(C)C)CN(CCC3CCCCCC3)CCCC

Canonical_SMILES CCCCN(Cc1cn(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1

InChI 1/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3

InChI_3D 1S/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3

AuxInfo 1/0/N:17,18,19,22,23,10,11,12,13,1,2,14,15,3,4,21,25,24,20,5,16,7,6,8,9,27,28,26,29,30/E:(2,3)(6,7)(8,9)(12,13)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13;s14s15;;;;s7;s16;s17;s22;s21;s23;s5s8;s9s18s19;s20s24s25;d9;s9s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;.1656,-7.1681,0;1.1639,-7.2259,0;-.4137,-6.3443,0;1.8387,-6.4785,0;-.1299,-5.3788,0;1.6797,-5.4882,0;.8024,-5.0013,0;7.2243,-3.0465,0;5.2681,3.6349,0;3.6208,4.1701,0;3.0028,-1.2636,0;1.9734,-3.7009,0;6.2462,-2.8385,0;5.268,-2.6306,0;2.6426,-2.9578,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.29,3.4269,0;3.3117,-2.2146,0;4.6501,1.7327,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.297,-7.3578,0;.2481,-7.6612,0;1.0241,-7.706,0;1.6006,-7.4695,0;-.8501,-6.1003,0;-.7486,-6.7156,0;2.1254,-6.8881,0;2.3021,-6.2908,0;-.2102,-4.8853,0;-.629,-5.3477,0;2.1788,-5.5195,0;1.8202,-5.0083,0;.5154,-4.5918,0;7.1203,-3.5356,0;7.3283,-2.5574,0;7.7134,-3.1505,0;5.3721,3.1458,0;5.1641,4.1239,0;5.7572,3.7388,0;3.9924,4.5046,0;3.2492,3.8355,0;3.2862,4.5416,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.345,-4.0355,0;1.6019,-3.3663,0;6.3501,-2.3495,0;6.1422,-3.3276,0;5.372,-2.1415,0;5.164,-3.1196,0;3.0141,-3.2923,0;2.271,-2.6232,0;4.3939,-1.9335,0;4.1859,-2.9117,0;

Duplicates CHEMBL5192664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.sdf

Formula	C₂₅H₃₉N₃O₂
MW	413.6
InChIKey	YDDBFPXJGMVSMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	5.7141
PSA	37.71
MR	125.72
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.06057
PM7_Total_Energy_ev	-4744.7138
PM7_Electronic_Energy_ev	-48181.88984
PM7_Dipole_Debye	5.16586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	420.88
PM7_COSMO_Volue_cubic_ang	554.79
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.468091785387531
OPENEYE_Name	[3-[[butyl(2-cycloheptylethyl)amino]methyl]indol-1-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc2c(c1)c(cn2OC(=O)N(C)C)CN(CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCCN(Cc1cn(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1
InChI	1/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3
InChI_3D	1S/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3
AuxInfo	1/0/N:17,18,19,22,23,10,11,12,13,1,2,14,15,3,4,21,25,24,20,5,16,7,6,8,9,27,28,26,29,30/E:(2,3)(6,7)(8,9)(12,13)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13;s14s15;;;;s7;s16;s17;s22;s21;s23;s5s8;s9s18s19;s20s24s25;d9;s9s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;.1656,-7.1681,0;1.1639,-7.2259,0;-.4137,-6.3443,0;1.8387,-6.4785,0;-.1299,-5.3788,0;1.6797,-5.4882,0;.8024,-5.0013,0;7.2243,-3.0465,0;5.2681,3.6349,0;3.6208,4.1701,0;3.0028,-1.2636,0;1.9734,-3.7009,0;6.2462,-2.8385,0;5.268,-2.6306,0;2.6426,-2.9578,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.29,3.4269,0;3.3117,-2.2146,0;4.6501,1.7327,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.297,-7.3578,0;.2481,-7.6612,0;1.0241,-7.706,0;1.6006,-7.4695,0;-.8501,-6.1003,0;-.7486,-6.7156,0;2.1254,-6.8881,0;2.3021,-6.2908,0;-.2102,-4.8853,0;-.629,-5.3477,0;2.1788,-5.5195,0;1.8202,-5.0083,0;.5154,-4.5918,0;7.1203,-3.5356,0;7.3283,-2.5574,0;7.7134,-3.1505,0;5.3721,3.1458,0;5.1641,4.1239,0;5.7572,3.7388,0;3.9924,4.5046,0;3.2492,3.8355,0;3.2862,4.5416,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.345,-4.0355,0;1.6019,-3.3663,0;6.3501,-2.3495,0;6.1422,-3.3276,0;5.372,-2.1415,0;5.164,-3.1196,0;3.0141,-3.2923,0;2.271,-2.6232,0;4.3939,-1.9335,0;4.1859,-2.9117,0;
Duplicates	CHEMBL5192664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p0.sdf