CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09003_s0_p0_t0 (8640)

Formula C₂₈H₃₇ClN₄O

MW 481.08

InChIKey QAZKXHSIKKNOHH-WEFFJWEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.8631

PSA 53.8

MR 153.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.55347

PM7_Total_Energy_ev -5244.66508

PM7_Electronic_Energy_ev -55722.74395

PM7_Dipole_Debye 2.43962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 443.66

PM7_COSMO_Volue_cubic_ang 609.08

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.0435

PM7_Electronigativity_ev 4.0435

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.070392839052805

OPENEYE_Name 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(1-piperidyl)piperidine-4-carboximidic acid

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCCN4CCC(CC4)(C(=N)O)N5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCCN1CCC(CC1)(C(=N)O)N1CCCCC1)c1ccccc1CC2

InChI 1/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/f/h30,34H

InChI_3D 1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)

AuxInfo 1/1/N:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,29,32,31,30,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;w13;s10s11s27;s21s22s25;s23s24s28;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;4.0004,-8.3625,0;2.3292,1.193,0;3.3333,1.1944,0;.4693,-9.9193,0;.1195,-8.9824,0;1.4545,-10.0905,0;2.0013,-6.5321,0;3.7363,-6.5244,0;.7615,-8.2089,0;2.0965,-9.317,0;1.9969,-5.5269,0;3.7319,-5.5193,0;2.871,-7.0257,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;3.6616,-9.3033,0;2.8446,-1.0154,0;1.7533,-8.3723,0;2.8621,-5.0154,0;4.9846,-8.1855,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.4715,-10.4193,0;-.0226,-10.0092,0;-.3117,-9.2356,0;-.2043,-8.6014,0;1.8887,-10.3386,0;1.2851,-10.5609,0;1.8333,-7.003,0;1.5084,-6.4479,0;4.2284,-6.4359,0;3.9084,-6.9939,0;.3267,-7.9621,0;.9281,-7.7375,0;2.5292,-9.0664,0;2.4192,-9.699,0;1.505,-5.6168,0;1.822,-5.0585,0;3.9027,-5.0493,0;4.2245,-5.6049,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;3.9843,-9.6852,0;5.3073,-8.5674,0;

Duplicates DB09003_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.sdf

Formula	C₂₈H₃₇ClN₄O
MW	481.08
InChIKey	QAZKXHSIKKNOHH-WEFFJWEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.8631
PSA	53.8
MR	153.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.55347
PM7_Total_Energy_ev	-5244.66508
PM7_Electronic_Energy_ev	-55722.74395
PM7_Dipole_Debye	2.43962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	443.66
PM7_COSMO_Volue_cubic_ang	609.08
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.0435
PM7_Electronigativity_ev	4.0435
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.070392839052805
OPENEYE_Name	1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(1-piperidyl)piperidine-4-carboximidic acid
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCCN4CCC(CC4)(C(=N)O)N5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCCN1CCC(CC1)(C(=N)O)N1CCCCC1)c1ccccc1CC2
InChI	1/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/f/h30,34H
InChI_3D	1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
AuxInfo	1/1/N:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,29,32,31,30,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;w13;s10s11s27;s21s22s25;s23s24s28;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;4.0004,-8.3625,0;2.3292,1.193,0;3.3333,1.1944,0;.4693,-9.9193,0;.1195,-8.9824,0;1.4545,-10.0905,0;2.0013,-6.5321,0;3.7363,-6.5244,0;.7615,-8.2089,0;2.0965,-9.317,0;1.9969,-5.5269,0;3.7319,-5.5193,0;2.871,-7.0257,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;3.6616,-9.3033,0;2.8446,-1.0154,0;1.7533,-8.3723,0;2.8621,-5.0154,0;4.9846,-8.1855,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.4715,-10.4193,0;-.0226,-10.0092,0;-.3117,-9.2356,0;-.2043,-8.6014,0;1.8887,-10.3386,0;1.2851,-10.5609,0;1.8333,-7.003,0;1.5084,-6.4479,0;4.2284,-6.4359,0;3.9084,-6.9939,0;.3267,-7.9621,0;.9281,-7.7375,0;2.5292,-9.0664,0;2.4192,-9.699,0;1.505,-5.6168,0;1.822,-5.0585,0;3.9027,-5.0493,0;4.2245,-5.6049,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;3.9843,-9.6852,0;5.3073,-8.5674,0;
Duplicates	DB09003_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t0.sdf