CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193101_p7 (2535563)

Formula C₂₈H₃₀N₅O₂

MW 468.58

InChIKey STFZCQCCFVPNQE-RNDPUOQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.075

PSA 91.32

MR 142.59

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.66699

PM7_Total_Energy_ev -5358.08301

PM7_Electronic_Energy_ev -47554.01414

PM7_Dipole_Debye 30.44034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 499.98

PM7_COSMO_Volue_cubic_ang 571.53

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 6.121

PM7_Global_Hardness_ev 3.0605

PM7_Global_Softness_ev 0.32674399607907206

PM7_Chemical_Potential_ev -7.0495

PM7_Electronigativity_ev 7.0495

PM7_Back_Donation_Energy_ev -0.765125

PM7_Electrophilicity_ev 8.11884500081686

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

SMILES c1ccc(cc1)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)Cc1ccccc1

InChI 1/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/p+1/fC28H30N5O2/h30,32-33H/q+1

InChI_3D 1S/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/p+1

AuxInfo 1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,28,14,26,13,27,11,12,15,16,17,19,18,29,33,30,32,31,35,34/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s10d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;s31;/rC:-10.1028,.8487,0;-9.7991,-.1041,0;-9.4337,1.592,0;.9816,-.2059,0;;-8.8165,-.3158,0;-8.4511,1.3803,0;3.3258,-.2052,0;.3605,1.7075,0;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;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;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-10.5915,.954,0;-10.1352,-.4743,0;-9.5876,2.0677,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.6647,-.7922,0;-8.1166,1.7519,0;3.1701,-.6803,0;.2068,2.1833,0;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 CHEMBL5193101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.sdf

Formula	C₂₈H₃₀N₅O₂
MW	468.58
InChIKey	STFZCQCCFVPNQE-RNDPUOQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.075
PSA	91.32
MR	142.59
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.66699
PM7_Total_Energy_ev	-5358.08301
PM7_Electronic_Energy_ev	-47554.01414
PM7_Dipole_Debye	30.44034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	499.98
PM7_COSMO_Volue_cubic_ang	571.53
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	6.121
PM7_Global_Hardness_ev	3.0605
PM7_Global_Softness_ev	0.32674399607907206
PM7_Chemical_Potential_ev	-7.0495
PM7_Electronigativity_ev	7.0495
PM7_Back_Donation_Energy_ev	-0.765125
PM7_Electrophilicity_ev	8.11884500081686
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-1-(cyclopropanecarbonylamino)-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1ccc(cc1)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)Cc1ccccc1
InChI	1/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/p+1/fC28H30N5O2/h30,32-33H/q+1
InChI_3D	1S/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/p+1
AuxInfo	1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,28,14,26,13,27,11,12,15,16,17,19,18,29,33,30,32,31,35,34/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s10d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;s31;/rC:-10.1028,.8487,0;-9.7991,-.1041,0;-9.4337,1.592,0;.9816,-.2059,0;;-8.8165,-.3158,0;-8.4511,1.3803,0;3.3258,-.2052,0;.3605,1.7075,0;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;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;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-10.5915,.954,0;-10.1352,-.4743,0;-9.5876,2.0677,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.6647,-.7922,0;-8.1166,1.7519,0;3.1701,-.6803,0;.2068,2.1833,0;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	CHEMBL5193101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p7.sdf