CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11734 (9438)

Formula C₂₇H₃₄N₄O₃

MW 462.59

InChIKey RUOLFWZIFNQQGH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.1341

PSA 72.96

MR 140.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.00951

PM7_Total_Energy_ev -5406.59961

PM7_Electronic_Energy_ev -50648.95693

PM7_Dipole_Debye 7.73477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 479.17

PM7_COSMO_Volue_cubic_ang 582.78

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.440809978255617

OPENEYE_Name (2~{S})-~{N}2,~{N}2-dimethyl-~{N}1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide

SMILES c1ccc2c(c1)CCCCN2C(=O)c3ccc(c(c3)C)CNC(=O)N4CCCC4C(=O)N(C)C

Canonical_SMILES CN(C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1CCCCc2c1cccc2)C

InChI 1/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/f/h28H

InChI_3D 1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,17,18,19,4,16,6,20,3,5,21,22,7,27,11,9,8,10,12,23,13,14,15,30,31,28,29,32,33,34/E:(2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;s9;s16;s17;;s19;s18;s19;s14s20;s11;;;s10;s12s13s21;s15s22s23;s15s27;s14s25s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:3.9596,.4979,0;3.9567,-.5076,0;.5898,-4.278,0;3.0895,1.006,0;-.1392,-4.9625,0;3.0837,-1.0052,0;-.5943,-3.0097,0;.3672,-3.3031,0;2.222,.5029,0;-1.1007,-4.6692,0;-1.3331,-3.6912,0;2.2192,-.5026,0;1.6481,-2.1108,0;-1.2958,-8.6966,0;-2.3303,-7.0118,0;1.429,1.1418,0;.4384,.9159,0;;.9665,-7.4816,0;.6785,-8.4408,0;.436,-.9143,0;.143,-6.9143,0;-.3228,-8.4657,0;-2.2895,-3.3994,0;-2.5553,-9.8855,0;-.8959,-10.3818,0;-1.8296,-5.3537,0;1.4241,-1.1362,0;-.655,-7.5176,0;-2.5586,-6.0382,0;-1.5824,-9.6546,0;2.6042,-2.404,0;-1.9822,-7.9694,0;-3.0593,-7.6963,0;4.3936,.7462,0;4.3887,-.7594,0;1.068,-4.424,0;3.0902,1.506,0;-.0258,-5.4495,0;3.0816,-1.5052,0;-.7056,-2.5222,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;1.4279,-7.6743,0;1.2059,-7.0427,0;.6382,-8.9392,0;1.1698,-8.5334,0;.4365,-1.4143,0;-.0516,-1.0249,0;.4689,-6.5352,0;-.1993,-6.5499,0;-.2585,-8.9616,0;-2.4354,-3.8776,0;-2.1436,-2.9211,0;-2.7677,-3.2534,0;-2.6708,-9.399,0;-2.4399,-10.372,0;-3.0418,-10.0009,0;-1.2595,-10.7251,0;-.5323,-10.0386,0;-.5527,-10.7454,0;-2.1719,-4.9892,0;-1.4874,-5.7182,0;-3.0373,-5.8937,0;

Duplicates DB11734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.sdf

Formula	C₂₇H₃₄N₄O₃
MW	462.59
InChIKey	RUOLFWZIFNQQGH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.1341
PSA	72.96
MR	140.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.00951
PM7_Total_Energy_ev	-5406.59961
PM7_Electronic_Energy_ev	-50648.95693
PM7_Dipole_Debye	7.73477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	479.17
PM7_COSMO_Volue_cubic_ang	582.78
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.440809978255617
OPENEYE_Name	(2~{S})-~{N}2,~{N}2-dimethyl-~{N}1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc2c(c1)CCCCN2C(=O)c3ccc(c(c3)C)CNC(=O)N4CCCC4C(=O)N(C)C
Canonical_SMILES	CN(C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1CCCCc2c1cccc2)C
InChI	1/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/f/h28H
InChI_3D	1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,17,18,19,4,16,6,20,3,5,21,22,7,27,11,9,8,10,12,23,13,14,15,30,31,28,29,32,33,34/E:(2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;s9;s16;s17;;s19;s18;s19;s14s20;s11;;;s10;s12s13s21;s15s22s23;s15s27;s14s25s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:3.9596,.4979,0;3.9567,-.5076,0;.5898,-4.278,0;3.0895,1.006,0;-.1392,-4.9625,0;3.0837,-1.0052,0;-.5943,-3.0097,0;.3672,-3.3031,0;2.222,.5029,0;-1.1007,-4.6692,0;-1.3331,-3.6912,0;2.2192,-.5026,0;1.6481,-2.1108,0;-1.2958,-8.6966,0;-2.3303,-7.0118,0;1.429,1.1418,0;.4384,.9159,0;;.9665,-7.4816,0;.6785,-8.4408,0;.436,-.9143,0;.143,-6.9143,0;-.3228,-8.4657,0;-2.2895,-3.3994,0;-2.5553,-9.8855,0;-.8959,-10.3818,0;-1.8296,-5.3537,0;1.4241,-1.1362,0;-.655,-7.5176,0;-2.5586,-6.0382,0;-1.5824,-9.6546,0;2.6042,-2.404,0;-1.9822,-7.9694,0;-3.0593,-7.6963,0;4.3936,.7462,0;4.3887,-.7594,0;1.068,-4.424,0;3.0902,1.506,0;-.0258,-5.4495,0;3.0816,-1.5052,0;-.7056,-2.5222,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;1.4279,-7.6743,0;1.2059,-7.0427,0;.6382,-8.9392,0;1.1698,-8.5334,0;.4365,-1.4143,0;-.0516,-1.0249,0;.4689,-6.5352,0;-.1993,-6.5499,0;-.2585,-8.9616,0;-2.4354,-3.8776,0;-2.1436,-2.9211,0;-2.7677,-3.2534,0;-2.6708,-9.399,0;-2.4399,-10.372,0;-3.0418,-10.0009,0;-1.2595,-10.7251,0;-.5323,-10.0386,0;-.5527,-10.7454,0;-2.1719,-4.9892,0;-1.4874,-5.7182,0;-3.0373,-5.8937,0;
Duplicates	DB11734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11734.sdf