CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05838 (5583)

Formula C₂₆H₃₂ClN₃O₂

MW 454.01

InChIKey INGXCNVWWKKWOO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.9

PSA 52.65

MR 137.647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.47333

PM7_Total_Energy_ev -5042.53138

PM7_Electronic_Energy_ev -48410.48951

PM7_Dipole_Debye 6.838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 449.6

PM7_COSMO_Volue_cubic_ang 561.03

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.0936090380421613

OPENEYE_Name 2-[(5~{R})-1-(2-chloro-4-pyrrolidin-1-yl-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-isopropyl-acetamide

SMILES c1ccc2c(c1)C(CCCN2C(=O)c3ccc(cc3Cl)N4CCCC4)CC(=O)NC(C)C

Canonical_SMILES CC(NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C

InChI 1/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1

AuxInfo 1/1/N:23,24,1,2,15,16,17,18,4,5,6,3,20,21,19,25,7,26,22,10,9,8,12,11,14,13,32,29,28,27,31,30/E:(1,2)(5,6)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s6d7;d5s9;s7d8;s8;;;s15;;s17;s17;s15;s16;s9s18;;;s14s22;s23s24;s11s13s19;s10s20s21;s14s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;/rC:3.9596,.4979,0;3.9567,-.5076,0;-.593,-3.0055,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.325,-3.6868,0;-.1465,-4.9603,0;.3672,-3.3031,0;2.222,.5029,0;-1.1067,-4.6627,0;2.2192,-.5026,0;.5953,-4.282,0;1.6481,-2.1108,0;.2403,3.6216,0;-3.316,-6.0165,0;-2.6381,-6.7536,0;;.4384,.9159,0;.436,-.9143,0;-2.823,-5.1465,0;-1.7264,-6.3387,0;1.429,1.1418,0;-.2873,5.0321,0;-2.0908,4.1676,0;.6725,2.7199,0;-1.1891,4.5999,0;1.4241,-1.1362,0;-1.8416,-5.3408,0;-.7568,3.6981,0;2.6042,-2.404,0;.8051,4.4468,0;1.5504,-4.5781,0;4.3936,.7462,0;4.3887,-.7594,0;-.7043,-2.518,0;3.0902,1.506,0;3.0816,-1.5052,0;-1.8026,-3.5387,0;-.0374,-5.4482,0;-3.647,-6.3913,0;-3.7231,-5.7262,0;-2.3842,-7.1843,0;-3.0397,-7.0514,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.2818,-4.9477,0;-2.6742,-4.6692,0;-1.2384,-6.2301,0;-1.5677,-6.8129,0;1.821,1.4522,0;-.5035,5.483,0;-.0712,4.5813,0;.1635,5.2483,0;-1.8747,3.7167,0;-2.307,4.6185,0;-2.5417,3.9515,0;1.1234,2.936,0;.2217,2.5037,0;-1.4052,5.0507,0;-1.0392,3.2855,0;

Duplicates DB05838

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.sdf

Formula	C₂₆H₃₂ClN₃O₂
MW	454.01
InChIKey	INGXCNVWWKKWOO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.9
PSA	52.65
MR	137.647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.47333
PM7_Total_Energy_ev	-5042.53138
PM7_Electronic_Energy_ev	-48410.48951
PM7_Dipole_Debye	6.838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	449.6
PM7_COSMO_Volue_cubic_ang	561.03
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.0936090380421613
OPENEYE_Name	2-[(5~{R})-1-(2-chloro-4-pyrrolidin-1-yl-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-isopropyl-acetamide
SMILES	c1ccc2c(c1)C(CCCN2C(=O)c3ccc(cc3Cl)N4CCCC4)CC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C
InChI	1/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
AuxInfo	1/1/N:23,24,1,2,15,16,17,18,4,5,6,3,20,21,19,25,7,26,22,10,9,8,12,11,14,13,32,29,28,27,31,30/E:(1,2)(5,6)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s6d7;d5s9;s7d8;s8;;;s15;;s17;s17;s15;s16;s9s18;;;s14s22;s23s24;s11s13s19;s10s20s21;s14s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;/rC:3.9596,.4979,0;3.9567,-.5076,0;-.593,-3.0055,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.325,-3.6868,0;-.1465,-4.9603,0;.3672,-3.3031,0;2.222,.5029,0;-1.1067,-4.6627,0;2.2192,-.5026,0;.5953,-4.282,0;1.6481,-2.1108,0;.2403,3.6216,0;-3.316,-6.0165,0;-2.6381,-6.7536,0;;.4384,.9159,0;.436,-.9143,0;-2.823,-5.1465,0;-1.7264,-6.3387,0;1.429,1.1418,0;-.2873,5.0321,0;-2.0908,4.1676,0;.6725,2.7199,0;-1.1891,4.5999,0;1.4241,-1.1362,0;-1.8416,-5.3408,0;-.7568,3.6981,0;2.6042,-2.404,0;.8051,4.4468,0;1.5504,-4.5781,0;4.3936,.7462,0;4.3887,-.7594,0;-.7043,-2.518,0;3.0902,1.506,0;3.0816,-1.5052,0;-1.8026,-3.5387,0;-.0374,-5.4482,0;-3.647,-6.3913,0;-3.7231,-5.7262,0;-2.3842,-7.1843,0;-3.0397,-7.0514,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.2818,-4.9477,0;-2.6742,-4.6692,0;-1.2384,-6.2301,0;-1.5677,-6.8129,0;1.821,1.4522,0;-.5035,5.483,0;-.0712,4.5813,0;.1635,5.2483,0;-1.8747,3.7167,0;-2.307,4.6185,0;-2.5417,3.9515,0;1.1234,2.936,0;.2217,2.5037,0;-1.4052,5.0507,0;-1.0392,3.2855,0;
Duplicates	DB05838
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05838.sdf