CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199844_p0_t0 (2542836)

Formula C₂₈H₂₈N₆O₄

MW 512.57

InChIKey OTYQMZBYEDHPIB-MTTPVDACNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 5.1836

PSA 139.78

MR 148.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.80677

PM7_Total_Energy_ev -6111.15178

PM7_Electronic_Energy_ev -53762.06475

PM7_Dipole_Debye 7.37156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 524.75

PM7_COSMO_Volue_cubic_ang 599.39

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.3528764721993976

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-nitrophenyl)methyl]-4-piperidyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(cc(c1)[N+](=O)[O-])CN2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1cccc(c1)[N](=O)O

InChI 1/C28H28N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,29,32,35)/f/h30,32H

InChI_3D 1S/C28H29N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,37,38)(H,29,32,35)

AuxInfo 1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,33,30,32,31,34,37,36,35,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s24s25s28;s17s19;s18s27;s16;s34;d18;d19;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;/rC:-8.9496,-1.027,0;.9816,-.2059,0;;-8.0642,-.562,0;-8.9869,-2.0315,0;3.3258,-.2052,0;.3605,1.7075,0;-7.2531,-2.0959,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;-8.1388,-2.571,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-8.176,-3.5703,0;-9.06,-4.0378,0;-1.6017,2.1193,0;5.9047,2.1217,0;-7.3291,-4.1022,0;-9.3726,-.7604,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.0456,-.0624,0;-9.4296,-2.2639,0;3.1701,-.6803,0;.2068,2.1833,0;-6.8289,-2.3606,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5199844_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.sdf

Formula	C₂₈H₂₈N₆O₄
MW	512.57
InChIKey	OTYQMZBYEDHPIB-MTTPVDACNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	5.1836
PSA	139.78
MR	148.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.80677
PM7_Total_Energy_ev	-6111.15178
PM7_Electronic_Energy_ev	-53762.06475
PM7_Dipole_Debye	7.37156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	524.75
PM7_COSMO_Volue_cubic_ang	599.39
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.3528764721993976
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-nitrophenyl)methyl]-4-piperidyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])CN2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1cccc(c1)[N](=O)O
InChI	1/C28H28N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,29,32,35)/f/h30,32H
InChI_3D	1S/C28H29N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,37,38)(H,29,32,35)
AuxInfo	1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,33,30,32,31,34,37,36,35,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s24s25s28;s17s19;s18s27;s16;s34;d18;d19;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;/rC:-8.9496,-1.027,0;.9816,-.2059,0;;-8.0642,-.562,0;-8.9869,-2.0315,0;3.3258,-.2052,0;.3605,1.7075,0;-7.2531,-2.0959,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;-8.1388,-2.571,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-8.176,-3.5703,0;-9.06,-4.0378,0;-1.6017,2.1193,0;5.9047,2.1217,0;-7.3291,-4.1022,0;-9.3726,-.7604,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.0456,-.0624,0;-9.4296,-2.2639,0;3.1701,-.6803,0;.2068,2.1833,0;-6.8289,-2.3606,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5199844_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.sdf