CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199844_p0_t1 (2542837)

Formula C₂₈H₂₉N₆O₄

MW 513.58

InChIKey OTYQMZBYEDHPIB-SJCLOFAHNA-O

Entry_Date 2023-10-01

Net_Charge 1

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 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.5064

PSA 137.14

MR 151.412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.27515

PM7_Total_Energy_ev -6118.25751

PM7_Electronic_Energy_ev -55056.59584

PM7_Dipole_Debye 25.76201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 519.17

PM7_COSMO_Volue_cubic_ang 597.85

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 5.947

PM7_Global_Hardness_ev 2.9735

PM7_Global_Softness_ev 0.3363040188330251

PM7_Chemical_Potential_ev -7.2865

PM7_Electronigativity_ev 7.2865

PM7_Back_Donation_Energy_ev -0.743375

PM7_Electrophilicity_ev 8.927708466453675

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

SMILES c1cc(cc(c1)N(=O)=O)C[NH+]2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@@H+](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)/p+1/fC28H29N6O4/h30,32-33H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,32,30,31,34,33,36,35,37,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s17s19;s18s27;s16;s24s25s28;d18;d19;d33;d33;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;s31;s32;s34;/rC:-9.4219,1.5917,0;.9816,-.2059,0;;-8.4452,1.3768,0;-10.0977,.8475,0;3.3258,-.2052,0;.3605,1.7075,0;-8.8132,-.3188,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;1.3429,1.4971,0;2.9705,1.497,0;-9.7967,-.1115,0;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;-7.1599,.2147,0;4.6201,.9615,0;2.1552,2.0893,0;4.2571,2.6558,0;-1.9615,.4251,0;-10.469,-.8519,0;-5.4491,-.1538,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.4462,-.6398,0;-10.164,-1.8042,0;-9.5737,2.0681,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.1091,1.747,0;-10.586,.955,0;3.1701,-.6803,0;.2068,2.1833,0;-8.6593,-.7946,0;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;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;

Duplicates CHEMBL5199844_p0_t1;CHEMBL5199844_p7_t0;CHEMBL5199844_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.sdf

Formula	C₂₈H₂₉N₆O₄
MW	513.58
InChIKey	OTYQMZBYEDHPIB-SJCLOFAHNA-O
Entry_Date	2023-10-01
Net_Charge	1
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	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.5064
PSA	137.14
MR	151.412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.27515
PM7_Total_Energy_ev	-6118.25751
PM7_Electronic_Energy_ev	-55056.59584
PM7_Dipole_Debye	25.76201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	519.17
PM7_COSMO_Volue_cubic_ang	597.85
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	5.947
PM7_Global_Hardness_ev	2.9735
PM7_Global_Softness_ev	0.3363040188330251
PM7_Chemical_Potential_ev	-7.2865
PM7_Electronigativity_ev	7.2865
PM7_Back_Donation_Energy_ev	-0.743375
PM7_Electrophilicity_ev	8.927708466453675
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-nitrophenyl)methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc(c1)N(=O)=O)C[NH+]2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@@H+](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)/p+1/fC28H29N6O4/h30,32-33H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,32,30,31,34,33,36,35,37,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s17s19;s18s27;s16;s24s25s28;d18;d19;d33;d33;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;s31;s32;s34;/rC:-9.4219,1.5917,0;.9816,-.2059,0;;-8.4452,1.3768,0;-10.0977,.8475,0;3.3258,-.2052,0;.3605,1.7075,0;-8.8132,-.3188,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;1.3429,1.4971,0;2.9705,1.497,0;-9.7967,-.1115,0;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;-7.1599,.2147,0;4.6201,.9615,0;2.1552,2.0893,0;4.2571,2.6558,0;-1.9615,.4251,0;-10.469,-.8519,0;-5.4491,-.1538,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.4462,-.6398,0;-10.164,-1.8042,0;-9.5737,2.0681,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.1091,1.747,0;-10.586,.955,0;3.1701,-.6803,0;.2068,2.1833,0;-8.6593,-.7946,0;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;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;
Duplicates	CHEMBL5199844_p0_t1;CHEMBL5199844_p7_t0;CHEMBL5199844_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.sdf