CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189187_p7 (103438)

Formula C₃₀H₃₇N₂O₂

MW 457.63

InChIKey ZIMMLBWISNFYGV-YPNSJDDKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 3.9606

PSA 46.79

MR 137.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.16688

PM7_Total_Energy_ev -5140.51895

PM7_Electronic_Energy_ev -52308.27802

PM7_Dipole_Debye 29.11859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.373

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 457.3

PM7_COSMO_Volue_cubic_ang 576.53

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 10.373

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -7.0465

PM7_Electronigativity_ev 7.0465

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 7.463274049301067

OPENEYE_Name [(1~{S},2~{R},5~{S},6~{R},13~{S},14~{S},16~{R})-13-hydroxy-5-(7-isoquinolyl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-yl]-dimethyl-ammonium

SMILES c1cc(cc2c1ccnc2)C3CCC4C3(CCC5=CC6=CC(C(CC67CCC54O7)[NH+](C)C)O)C

Canonical_SMILES C[NH+]([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1([C@H]4CC[C@@H]1c1ccc2c(c1)cncc2)C)C

InChI 1/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/p+1/fC30H37N2O2/h32H/q+1

InChI_3D 1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/p+1/t24-,25+,26+,27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:28,29,30,1,2,16,17,14,3,15,18,19,5,4,10,11,20,6,7,9,8,13,12,21,24,22,23,27,25,26,31,32,34,33/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1s3;s4s6d7;s2d4;;;s10d11;d10;s13;s14;;s16;;s18;;s9s16;s11;s17;s20s22;s12s18s20;s13s19s23;s15s21s23;s27;;;s5d6;s24s29s30;s25s26;s22;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s32;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.0726,3.6779,0;-5.9431,5.1753,0;-5.0756,4.6779,0;-4.2051,3.1805,0;-4.2021,2.1805,0;-3.3346,1.683,0;-.9327,2.6902,0;-1.5229,3.4974,0;-3.3465,5.683,0;-2.4819,6.1856,0;-4.214,6.1805,0;-1.5181,1.8794,0;-5.946,6.1753,0;-2.4731,3.1856,0;-5.0815,6.6779,0;-4.211,5.1805,0;-3.3406,3.683,0;-2.4701,2.1856,0;-2.282,.4457,0;-5.4462,8.6602,0;-6.8554,8.7793,0;3.4848,1.0014,0;-6.2103,8.0151,0;-3.3435,4.683,0;-6.9303,5.9988,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-5.5049,3.4266,0;-6.3753,4.924,0;-4.3718,1.7101,0;-4.6948,2.2658,0;-3.0121,1.301,0;-3.6549,1.2991,0;-.5622,3.0258,0;-.5602,2.3567,0;-1.7276,3.9536,0;-1.0907,3.7487,0;-3.0952,5.2508,0;-3.5978,6.1153,0;-2.7332,6.6179,0;-2.2307,5.7533,0;-4.0444,6.6508,0;-3.7213,6.0951,0;-1.7201,1.422,0;-6.1184,6.6447,0;-2.9053,2.9343,0;-4.7612,7.0619,0;-1.7849,.4995,0;-2.2283,-.0514,0;-2.7791,.392,0;-5.1237,8.2781,0;-5.7687,9.0423,0;-5.0641,8.9827,0;-6.4733,9.1018,0;-7.2375,8.4567,0;-7.1779,9.1613,0;-7.2528,6.3808,0;-6.5924,7.6926,0;

Duplicates ChEBI189187_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.sdf

Formula	C₃₀H₃₇N₂O₂
MW	457.63
InChIKey	ZIMMLBWISNFYGV-YPNSJDDKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	3.9606
PSA	46.79
MR	137.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.16688
PM7_Total_Energy_ev	-5140.51895
PM7_Electronic_Energy_ev	-52308.27802
PM7_Dipole_Debye	29.11859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.373
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	457.3
PM7_COSMO_Volue_cubic_ang	576.53
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	10.373
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-7.0465
PM7_Electronigativity_ev	7.0465
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	7.463274049301067
OPENEYE_Name	[(1~{S},2~{R},5~{S},6~{R},13~{S},14~{S},16~{R})-13-hydroxy-5-(7-isoquinolyl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-yl]-dimethyl-ammonium
SMILES	c1cc(cc2c1ccnc2)C3CCC4C3(CCC5=CC6=CC(C(CC67CCC54O7)[NH+](C)C)O)C
Canonical_SMILES	C[NH+]([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1([C@H]4CC[C@@H]1c1ccc2c(c1)cncc2)C)C
InChI	1/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/p+1/fC30H37N2O2/h32H/q+1
InChI_3D	1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/p+1/t24-,25+,26+,27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:28,29,30,1,2,16,17,14,3,15,18,19,5,4,10,11,20,6,7,9,8,13,12,21,24,22,23,27,25,26,31,32,34,33/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1s3;s4s6d7;s2d4;;;s10d11;d10;s13;s14;;s16;;s18;;s9s16;s11;s17;s20s22;s12s18s20;s13s19s23;s15s21s23;s27;;;s5d6;s24s29s30;s25s26;s22;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s32;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.0726,3.6779,0;-5.9431,5.1753,0;-5.0756,4.6779,0;-4.2051,3.1805,0;-4.2021,2.1805,0;-3.3346,1.683,0;-.9327,2.6902,0;-1.5229,3.4974,0;-3.3465,5.683,0;-2.4819,6.1856,0;-4.214,6.1805,0;-1.5181,1.8794,0;-5.946,6.1753,0;-2.4731,3.1856,0;-5.0815,6.6779,0;-4.211,5.1805,0;-3.3406,3.683,0;-2.4701,2.1856,0;-2.282,.4457,0;-5.4462,8.6602,0;-6.8554,8.7793,0;3.4848,1.0014,0;-6.2103,8.0151,0;-3.3435,4.683,0;-6.9303,5.9988,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-5.5049,3.4266,0;-6.3753,4.924,0;-4.3718,1.7101,0;-4.6948,2.2658,0;-3.0121,1.301,0;-3.6549,1.2991,0;-.5622,3.0258,0;-.5602,2.3567,0;-1.7276,3.9536,0;-1.0907,3.7487,0;-3.0952,5.2508,0;-3.5978,6.1153,0;-2.7332,6.6179,0;-2.2307,5.7533,0;-4.0444,6.6508,0;-3.7213,6.0951,0;-1.7201,1.422,0;-6.1184,6.6447,0;-2.9053,2.9343,0;-4.7612,7.0619,0;-1.7849,.4995,0;-2.2283,-.0514,0;-2.7791,.392,0;-5.1237,8.2781,0;-5.7687,9.0423,0;-5.0641,8.9827,0;-6.4733,9.1018,0;-7.2375,8.4567,0;-7.1779,9.1613,0;-7.2528,6.3808,0;-6.5924,7.6926,0;
Duplicates	ChEBI189187_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p7.sdf