CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11363_p7 (9129)

Formula C₃₀H₃₅N₄O₂

MW 483.63

InChIKey KDGFLJKFZUIJMX-ZKBZSERSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.99038

PSA 73.56

MR 150.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.12469

PM7_Total_Energy_ev -5485.25432

PM7_Electronic_Energy_ev -53815.1766

PM7_Dipole_Debye 35.42748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 494.87

PM7_COSMO_Volue_cubic_ang 609.42

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 6.454

PM7_Global_Hardness_ev 3.227

PM7_Global_Softness_ev 0.3098853424233034

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -0.80675

PM7_Electrophilicity_ev 8.146420979237682

OPENEYE_Name 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ium-4-yl-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)[NH+]6CCOCC6)(C)C

Canonical_SMILES CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)[NH+]1CCOCC1)(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/p+1/fC30H35N4O2/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-5.8473,1.0623,0;-4.9832,2.5668,0;-6.719,1.5629,0;-5.8549,3.0674,0;-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;-6.7272,2.568,0;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;-5.5243,.6806,0;-6.1675,.6782,0;-4.8128,3.0369,0;-4.4908,2.4801,0;-6.888,1.0924,0;-7.2119,1.6467,0;-6.1756,3.451,0;-5.5336,3.4505,0;-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;-4.8113,1.0975,0;

Duplicates DB11363_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.sdf

Formula	C₃₀H₃₅N₄O₂
MW	483.63
InChIKey	KDGFLJKFZUIJMX-ZKBZSERSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.99038
PSA	73.56
MR	150.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.12469
PM7_Total_Energy_ev	-5485.25432
PM7_Electronic_Energy_ev	-53815.1766
PM7_Dipole_Debye	35.42748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	494.87
PM7_COSMO_Volue_cubic_ang	609.42
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	6.454
PM7_Global_Hardness_ev	3.227
PM7_Global_Softness_ev	0.3098853424233034
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-0.80675
PM7_Electrophilicity_ev	8.146420979237682
OPENEYE_Name	9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ium-4-yl-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)[NH+]6CCOCC6)(C)C
Canonical_SMILES	CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)[NH+]1CCOCC1)(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/p+1/fC30H35N4O2/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-5.8473,1.0623,0;-4.9832,2.5668,0;-6.719,1.5629,0;-5.8549,3.0674,0;-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;-6.7272,2.568,0;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;-5.5243,.6806,0;-6.1675,.6782,0;-4.8128,3.0369,0;-4.4908,2.4801,0;-6.888,1.0924,0;-7.2119,1.6467,0;-6.1756,3.451,0;-5.5336,3.4505,0;-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;-4.8113,1.0975,0;
Duplicates	DB11363_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11363_p7.sdf