CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9911_p7 (4534)

Formula C₃₀H₃₆N₄

MW 452.64

InChIKey JICXOAIUPFUZPK-XLNXUGOFNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 6.294

PSA 40.46

MR 151.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.76658

PM7_Total_Energy_ev -4899.71747

PM7_Electronic_Energy_ev -50697.28726

PM7_Dipole_Debye 10.78937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.063

PM7_LUMO_Energy_ev -5.795

PM7_COSMO_Area_square_ang 471.2

PM7_COSMO_Volue_cubic_ang 576.18

PM7_Electron_Affinity_ev 5.795

PM7_Ionization_Energy_ev 13.063

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -9.429

PM7_Electronigativity_ev 9.429

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 12.232531783159054

OPENEYE_Name (2~{S},3~{R},5~{R},12~{b}~{S})-2-[[(1~{S},2~{S})-2-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-3-vinyl-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)C=C)CC5c6c(c7ccccc7[nH]6)CC[NH+]5C

Canonical_SMILES C=C[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@@H]1[N@@H+](C)CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1

InChI 1/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/fC30H36N4/h33-34H/q+2

InChI_3D 1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1

AuxInfo 1/1/N:17,29,18,2,1,4,3,6,5,8,7,20,19,23,22,30,21,24,27,28,10,9,12,11,14,13,26,25,16,15,32,31,34,33/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;d17;s11;s12;;s19;s20;;s15s21;s16;s18s24;s21s27;;s26s28;s13s15;s14s16;s22s24s25;s23s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-6.1086,-2.5318,0;.059,6.0271,0;-6.1103,-1.5144,0;.6609,5.2151,0;-5.2332,-3.0344,0;-.9373,5.9121,0;-5.232,-1.0097,0;.2568,4.2932,0;-4.3605,-2.5303,0;-1.3373,4.9941,0;-2.6094,-2.5281,0;-2.2898,4.6732,0;-4.3573,-1.5169,0;-.7417,4.1822,0;-2.6075,-1.5147,0;-2.2859,3.6678,0;2.3639,.4737,0;1.7249,-.2954,0;-1.7342,-3.0343,0;-3.1611,5.1704,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-4.0291,4.6635,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.1483,3.1617,0;;-.8777,.4982,0;-4.6037,2.0045,0;-2.013,1.8299,0;-3.489,-1.0017,0;-1.3252,3.3636,0;-.8632,-1.5101,0;-4.0202,3.6543,0;-6.5411,-2.7827,0;.2579,6.4859,0;-6.5433,-1.2643,0;1.1577,5.2712,0;-5.2325,-3.5344,0;-1.2349,6.314,0;-5.231,-.5097,0;.5531,3.8904,0;2.8567,.3893,0;2.1906,.9427,0;1.8982,-.7644,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.4844,5.5518,0;-2.8417,5.555,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-4.5208,4.573,0;-4.203,5.1323,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4664,2.7759,0;.1681,.4709,0;-.5592,.8836,0;-4.1323,1.8378,0;-5.0751,2.1712,0;-4.7704,1.5331,0;-1.6325,2.1543,0;-2.3935,1.5056,0;-3.4911,-.5017,0;-1.1667,2.8894,0;-1.295,-1.7621,0;-4.5133,3.7367,0;

Duplicates ChEBI9911_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.sdf

Formula	C₃₀H₃₆N₄
MW	452.64
InChIKey	JICXOAIUPFUZPK-XLNXUGOFNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	6.294
PSA	40.46
MR	151.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.76658
PM7_Total_Energy_ev	-4899.71747
PM7_Electronic_Energy_ev	-50697.28726
PM7_Dipole_Debye	10.78937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.063
PM7_LUMO_Energy_ev	-5.795
PM7_COSMO_Area_square_ang	471.2
PM7_COSMO_Volue_cubic_ang	576.18
PM7_Electron_Affinity_ev	5.795
PM7_Ionization_Energy_ev	13.063
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-9.429
PM7_Electronigativity_ev	9.429
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	12.232531783159054
OPENEYE_Name	(2~{S},3~{R},5~{R},12~{b}~{S})-2-[[(1~{S},2~{S})-2-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-3-vinyl-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)C=C)CC5c6c(c7ccccc7[nH]6)CC[NH+]5C
Canonical_SMILES	C=C[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@@H]1[N@@H+](C)CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1
InChI	1/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/fC30H36N4/h33-34H/q+2
InChI_3D	1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1
AuxInfo	1/1/N:17,29,18,2,1,4,3,6,5,8,7,20,19,23,22,30,21,24,27,28,10,9,12,11,14,13,26,25,16,15,32,31,34,33/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;d17;s11;s12;;s19;s20;;s15s21;s16;s18s24;s21s27;;s26s28;s13s15;s14s16;s22s24s25;s23s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-6.1086,-2.5318,0;.059,6.0271,0;-6.1103,-1.5144,0;.6609,5.2151,0;-5.2332,-3.0344,0;-.9373,5.9121,0;-5.232,-1.0097,0;.2568,4.2932,0;-4.3605,-2.5303,0;-1.3373,4.9941,0;-2.6094,-2.5281,0;-2.2898,4.6732,0;-4.3573,-1.5169,0;-.7417,4.1822,0;-2.6075,-1.5147,0;-2.2859,3.6678,0;2.3639,.4737,0;1.7249,-.2954,0;-1.7342,-3.0343,0;-3.1611,5.1704,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-4.0291,4.6635,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.1483,3.1617,0;;-.8777,.4982,0;-4.6037,2.0045,0;-2.013,1.8299,0;-3.489,-1.0017,0;-1.3252,3.3636,0;-.8632,-1.5101,0;-4.0202,3.6543,0;-6.5411,-2.7827,0;.2579,6.4859,0;-6.5433,-1.2643,0;1.1577,5.2712,0;-5.2325,-3.5344,0;-1.2349,6.314,0;-5.231,-.5097,0;.5531,3.8904,0;2.8567,.3893,0;2.1906,.9427,0;1.8982,-.7644,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.4844,5.5518,0;-2.8417,5.555,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-4.5208,4.573,0;-4.203,5.1323,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4664,2.7759,0;.1681,.4709,0;-.5592,.8836,0;-4.1323,1.8378,0;-5.0751,2.1712,0;-4.7704,1.5331,0;-1.6325,2.1543,0;-2.3935,1.5056,0;-3.4911,-.5017,0;-1.1667,2.8894,0;-1.295,-1.7621,0;-4.5133,3.7367,0;
Duplicates	ChEBI9911_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9911_p7.sdf