CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11363_p0 (9128)

Formula C₃₀H₃₄N₄O₂

MW 482.62

InChIKey KDGFLJKFZUIJMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.77618

PSA 72.36

MR 149.628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.24692

PM7_Total_Energy_ev -5478.0484

PM7_Electronic_Energy_ev -53279.13664

PM7_Dipole_Debye 8.4772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 494.04

PM7_COSMO_Volue_cubic_ang 605.23

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.970987089201878

OPENEYE_Name 9-ethyl-6,6-dimethyl-8-(4-morpholino-1-piperidyl)-11-oxo-5~{H}-benzo[b]carbazole-3-carbonitrile

SMILES C(#N)c1ccc2c3c([nH]c2c1)C(c4cc(c(cc4C3=O)CC)N5CCC(CC5)N6CCOCC6)(C)C

Canonical_SMILES CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#N

InChI 1/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

InChI_3D 1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

AuxInfo 1/0/N:29,27,28,30,2,3,17,18,19,20,21,22,23,24,4,5,6,1,7,12,25,8,9,11,13,14,10,16,15,26,31,32,34,33,35,36/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s2d4;s3;d5;s8;d6s9;s5;s4d8;s6d12;d10;s9s10;;;s17;s18;;;s21;s22;s17s18;s11s15;s26;s26;;s12s29;t1;s13s15;s14s19s20;s21s22s25;d16;s23s24;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:7.8142,.5098,0;6.9528,-1.0022,0;6.0818,-1.5041,0;6.0808,.5048,0;.8754,-1.5086,0;.8719,.5038,0;6.9498,.007,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;.0042,-1.0111,0;5.2154,.0036,0;;3.4792,.0014,0;2.6102,-1.5042,0;-2.3974,2.3773,0;-3.2615,.8728,0;-1.5257,1.8767,0;-2.3898,.3722,0;-5.3219,.6256,0;-5.6254,2.3339,0;-6.3116,.4498,0;-6.6151,2.158,0;-3.2608,1.8729,0;2.6115,.5047,0;1.9687,1.2708,0;3.2551,1.2701,0;-1.7234,-2.0188,0;-.8596,-1.5149,0;8.6787,1.0125,0;4.3407,.5126,0;-1.5175,.8716,0;-4.9839,1.5668,0;2.6114,-2.5042,0;-6.9633,1.2151,0;7.3861,-1.2517,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8772,-2.0086,0;.8717,1.0038,0;-2.7204,2.759,0;-2.0772,2.7614,0;-3.4319,.4028,0;-3.7539,.9595,0;-1.3567,2.3473,0;-1.0328,1.7929,0;-2.0691,-.0114,0;-2.7111,-.0109,0;-4.8293,.5404,0;-5.3208,.1256,0;-5.7966,2.8037,0;-5.1922,2.5836,0;-6.1391,-.0195,0;-6.7433,.1975,0;-7.1073,2.2462,0;-6.6148,2.658,0;-3.4334,2.3422,0;1.5857,.9494,0;1.6473,1.6538,0;2.3518,1.5921,0;2.8724,1.5919,0;3.5769,1.6528,0;3.6378,.9483,0;-1.9753,-1.5869,0;-2.1553,-2.2707,0;-1.4715,-2.4507,0;-.6077,-1.9468,0;-1.1115,-1.083,0;4.3386,1.0126,0;

Duplicates DB11363_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.sdf

Formula	C₃₀H₃₄N₄O₂
MW	482.62
InChIKey	KDGFLJKFZUIJMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.77618
PSA	72.36
MR	149.628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.24692
PM7_Total_Energy_ev	-5478.0484
PM7_Electronic_Energy_ev	-53279.13664
PM7_Dipole_Debye	8.4772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	494.04
PM7_COSMO_Volue_cubic_ang	605.23
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.970987089201878
OPENEYE_Name	9-ethyl-6,6-dimethyl-8-(4-morpholino-1-piperidyl)-11-oxo-5~{H}-benzo[b]carbazole-3-carbonitrile
SMILES	C(#N)c1ccc2c3c([nH]c2c1)C(c4cc(c(cc4C3=O)CC)N5CCC(CC5)N6CCOCC6)(C)C
Canonical_SMILES	CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#N
InChI	1/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
InChI_3D	1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
AuxInfo	1/0/N:29,27,28,30,2,3,17,18,19,20,21,22,23,24,4,5,6,1,7,12,25,8,9,11,13,14,10,16,15,26,31,32,34,33,35,36/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s2d4;s3;d5;s8;d6s9;s5;s4d8;s6d12;d10;s9s10;;;s17;s18;;;s21;s22;s17s18;s11s15;s26;s26;;s12s29;t1;s13s15;s14s19s20;s21s22s25;d16;s23s24;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:7.8142,.5098,0;6.9528,-1.0022,0;6.0818,-1.5041,0;6.0808,.5048,0;.8754,-1.5086,0;.8719,.5038,0;6.9498,.007,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;.0042,-1.0111,0;5.2154,.0036,0;;3.4792,.0014,0;2.6102,-1.5042,0;-2.3974,2.3773,0;-3.2615,.8728,0;-1.5257,1.8767,0;-2.3898,.3722,0;-5.3219,.6256,0;-5.6254,2.3339,0;-6.3116,.4498,0;-6.6151,2.158,0;-3.2608,1.8729,0;2.6115,.5047,0;1.9687,1.2708,0;3.2551,1.2701,0;-1.7234,-2.0188,0;-.8596,-1.5149,0;8.6787,1.0125,0;4.3407,.5126,0;-1.5175,.8716,0;-4.9839,1.5668,0;2.6114,-2.5042,0;-6.9633,1.2151,0;7.3861,-1.2517,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8772,-2.0086,0;.8717,1.0038,0;-2.7204,2.759,0;-2.0772,2.7614,0;-3.4319,.4028,0;-3.7539,.9595,0;-1.3567,2.3473,0;-1.0328,1.7929,0;-2.0691,-.0114,0;-2.7111,-.0109,0;-4.8293,.5404,0;-5.3208,.1256,0;-5.7966,2.8037,0;-5.1922,2.5836,0;-6.1391,-.0195,0;-6.7433,.1975,0;-7.1073,2.2462,0;-6.6148,2.658,0;-3.4334,2.3422,0;1.5857,.9494,0;1.6473,1.6538,0;2.3518,1.5921,0;2.8724,1.5919,0;3.5769,1.6528,0;3.6378,.9483,0;-1.9753,-1.5869,0;-2.1553,-2.2707,0;-1.4715,-2.4507,0;-.6077,-1.9468,0;-1.1115,-1.083,0;4.3386,1.0126,0;
Duplicates	DB11363_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p0.sdf